Author: "Bean, Richard" / Publisher: uppsala universitet, molekylar biofysik - Searchworks@Jio Institute Digital Library Search Results

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1. 3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers

Author: Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, Maia, Filipe R. N. C., Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, and Maia, Filipe R. N. C.
Abstract: X-ray free-electron lasers (XFELs) can probe chemical and biological reactions as they unfold with unprecedented spatial and temporal resolution. A principal challenge in this pursuit involves the delivery of samples to the X-ray interaction point in such a way that produces data of the highest possible quality and with maximal efficiency. This is hampered by intrinsic constraints posed by the light source and operation within a beamline environment. For liquid samples, the solution typically involves some form of high-speed liquid jet, capable of keeping up with the rate of X-ray pulses. However, conventional jets are not ideal because of radiation-induced explosions of the jet, as well as their cylindrical geometry combined with the X-ray pointing instability of many beamlines which causes the interaction volume to differ for every pulse. This complicates data analysis and contributes to measurement errors. An alternative geometry is a liquid sheet jet which, with its constant thickness over large areas, eliminates the problems related to X-ray pointing. Since liquid sheets can be made very thin, the radiation-induced explosion is reduced, boosting their stability. These are especially attractive for experiments which benefit from small interaction volumes such as fluctuation X-ray scattering and several types of spectroscopy. Although their use has increased for soft X-ray applications in recent years, there has not yet been wide-scale adoption at XFELs. Here, gas-accelerated liquid sheet jet sample injection is demonstrated at the European XFEL SPB/SFX nano focus beamline. Its performance relative to a conventional liquid jet is evaluated and superior performance across several key factors has been found. This includes a thickness profile ranging from hundreds of nanometres to 60 nm, a fourfold increase in background stability and favorable radiation-induced explosion dynamics at high repetition rates up to 1.13 MHz. Its minute thickness also suggests that ultra
Published: 2023
Full Text: View/download PDF

2. 3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers

Author: Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, Maia, Filipe R. N. C., Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, and Maia, Filipe R. N. C.
Abstract: X-ray free-electron lasers (XFELs) can probe chemical and biological reactions as they unfold with unprecedented spatial and temporal resolution. A principal challenge in this pursuit involves the delivery of samples to the X-ray interaction point in such a way that produces data of the highest possible quality and with maximal efficiency. This is hampered by intrinsic constraints posed by the light source and operation within a beamline environment. For liquid samples, the solution typically involves some form of high-speed liquid jet, capable of keeping up with the rate of X-ray pulses. However, conventional jets are not ideal because of radiation-induced explosions of the jet, as well as their cylindrical geometry combined with the X-ray pointing instability of many beamlines which causes the interaction volume to differ for every pulse. This complicates data analysis and contributes to measurement errors. An alternative geometry is a liquid sheet jet which, with its constant thickness over large areas, eliminates the problems related to X-ray pointing. Since liquid sheets can be made very thin, the radiation-induced explosion is reduced, boosting their stability. These are especially attractive for experiments which benefit from small interaction volumes such as fluctuation X-ray scattering and several types of spectroscopy. Although their use has increased for soft X-ray applications in recent years, there has not yet been wide-scale adoption at XFELs. Here, gas-accelerated liquid sheet jet sample injection is demonstrated at the European XFEL SPB/SFX nano focus beamline. Its performance relative to a conventional liquid jet is evaluated and superior performance across several key factors has been found. This includes a thickness profile ranging from hundreds of nanometres to 60 nm, a fourfold increase in background stability and favorable radiation-induced explosion dynamics at high repetition rates up to 1.13 MHz. Its minute thickness also suggests that ultra
Published: 2023
Full Text: View/download PDF

3. 3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers

Author: Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, Maia, Filipe R. N. C., Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, and Maia, Filipe R. N. C.
Abstract: X-ray free-electron lasers (XFELs) can probe chemical and biological reactions as they unfold with unprecedented spatial and temporal resolution. A principal challenge in this pursuit involves the delivery of samples to the X-ray interaction point in such a way that produces data of the highest possible quality and with maximal efficiency. This is hampered by intrinsic constraints posed by the light source and operation within a beamline environment. For liquid samples, the solution typically involves some form of high-speed liquid jet, capable of keeping up with the rate of X-ray pulses. However, conventional jets are not ideal because of radiation-induced explosions of the jet, as well as their cylindrical geometry combined with the X-ray pointing instability of many beamlines which causes the interaction volume to differ for every pulse. This complicates data analysis and contributes to measurement errors. An alternative geometry is a liquid sheet jet which, with its constant thickness over large areas, eliminates the problems related to X-ray pointing. Since liquid sheets can be made very thin, the radiation-induced explosion is reduced, boosting their stability. These are especially attractive for experiments which benefit from small interaction volumes such as fluctuation X-ray scattering and several types of spectroscopy. Although their use has increased for soft X-ray applications in recent years, there has not yet been wide-scale adoption at XFELs. Here, gas-accelerated liquid sheet jet sample injection is demonstrated at the European XFEL SPB/SFX nano focus beamline. Its performance relative to a conventional liquid jet is evaluated and superior performance across several key factors has been found. This includes a thickness profile ranging from hundreds of nanometres to 60 nm, a fourfold increase in background stability and favorable radiation-induced explosion dynamics at high repetition rates up to 1.13 MHz. Its minute thickness also suggests that ultra
Published: 2023
Full Text: View/download PDF

4. 3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers

Author: Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, Maia, Filipe R. N. C., Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, and Maia, Filipe R. N. C.
Abstract: X-ray free-electron lasers (XFELs) can probe chemical and biological reactions as they unfold with unprecedented spatial and temporal resolution. A principal challenge in this pursuit involves the delivery of samples to the X-ray interaction point in such a way that produces data of the highest possible quality and with maximal efficiency. This is hampered by intrinsic constraints posed by the light source and operation within a beamline environment. For liquid samples, the solution typically involves some form of high-speed liquid jet, capable of keeping up with the rate of X-ray pulses. However, conventional jets are not ideal because of radiation-induced explosions of the jet, as well as their cylindrical geometry combined with the X-ray pointing instability of many beamlines which causes the interaction volume to differ for every pulse. This complicates data analysis and contributes to measurement errors. An alternative geometry is a liquid sheet jet which, with its constant thickness over large areas, eliminates the problems related to X-ray pointing. Since liquid sheets can be made very thin, the radiation-induced explosion is reduced, boosting their stability. These are especially attractive for experiments which benefit from small interaction volumes such as fluctuation X-ray scattering and several types of spectroscopy. Although their use has increased for soft X-ray applications in recent years, there has not yet been wide-scale adoption at XFELs. Here, gas-accelerated liquid sheet jet sample injection is demonstrated at the European XFEL SPB/SFX nano focus beamline. Its performance relative to a conventional liquid jet is evaluated and superior performance across several key factors has been found. This includes a thickness profile ranging from hundreds of nanometres to 60 nm, a fourfold increase in background stability and favorable radiation-induced explosion dynamics at high repetition rates up to 1.13 MHz. Its minute thickness also suggests that ultra
Published: 2023
Full Text: View/download PDF

5. 3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers

Author: Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, Maia, Filipe R. N. C., Konold, Patrick E., You, Tong, Bielecki, Johan, Valerio, Joana, Kloos, Marco, Westphal, Daniel, Bellisario, Alfredo, Yenupuri, Tej Varma, Wollter, August, Koliyadu, Jayanath C. P., Koua, Faisal H. M., Letrun, Romain, Round, Adam, Sato, Tokushi, Mészáros, Petra, Monrroy, Leonardo, Mutisya, Jennifer, Bódizs, Szabolcs, Larkiala, Taru, Nimmrich, Amke, Alvarez, Roberto, Adams, Patrick, Bean, Richard, Ekeberg, Tomas, Kirian, Richard A., Martin, Andrew V., Westenhoff, Sebastian, and Maia, Filipe R. N. C.
Abstract: X-ray free-electron lasers (XFELs) can probe chemical and biological reactions as they unfold with unprecedented spatial and temporal resolution. A principal challenge in this pursuit involves the delivery of samples to the X-ray interaction point in such a way that produces data of the highest possible quality and with maximal efficiency. This is hampered by intrinsic constraints posed by the light source and operation within a beamline environment. For liquid samples, the solution typically involves some form of high-speed liquid jet, capable of keeping up with the rate of X-ray pulses. However, conventional jets are not ideal because of radiation-induced explosions of the jet, as well as their cylindrical geometry combined with the X-ray pointing instability of many beamlines which causes the interaction volume to differ for every pulse. This complicates data analysis and contributes to measurement errors. An alternative geometry is a liquid sheet jet which, with its constant thickness over large areas, eliminates the problems related to X-ray pointing. Since liquid sheets can be made very thin, the radiation-induced explosion is reduced, boosting their stability. These are especially attractive for experiments which benefit from small interaction volumes such as fluctuation X-ray scattering and several types of spectroscopy. Although their use has increased for soft X-ray applications in recent years, there has not yet been wide-scale adoption at XFELs. Here, gas-accelerated liquid sheet jet sample injection is demonstrated at the European XFEL SPB/SFX nano focus beamline. Its performance relative to a conventional liquid jet is evaluated and superior performance across several key factors has been found. This includes a thickness profile ranging from hundreds of nanometres to 60 nm, a fourfold increase in background stability and favorable radiation-induced explosion dynamics at high repetition rates up to 1.13 MHz. Its minute thickness also suggests that ultra
Published: 2023
Full Text: View/download PDF

6. Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

Author: Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., and Ayyer, Kartik
Abstract: One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand-maximizecompress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.
Published: 2022
Full Text: View/download PDF

7. Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

Author: Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., and Ayyer, Kartik
Abstract: One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand-maximizecompress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.
Published: 2022
Full Text: View/download PDF

8. Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

Author: Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., and Ayyer, Kartik
Abstract: One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand-maximizecompress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.
Published: 2022
Full Text: View/download PDF

9. Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

Author: Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., and Ayyer, Kartik
Abstract: One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand-maximizecompress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.
Published: 2022
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10. Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

Author: Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Zhuang, Yulong, Awel, Salah, Barty, Anton, Bean, Richard, Bielecki, Johan, Bergemann, Martin, Daurer, Benedikt J., Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Luebke, Jannik, Mall, Abhishek, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Samanta, Amit K., Sato, Tokushi, Shen, Zhou, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Xavier, P. Lourdu, Yefanov, Oleksandr, Maia, Filipe, Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., and Ayyer, Kartik
Abstract: One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand-maximizecompress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.
Published: 2022
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11. 3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Author: Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., and Chapman, Henry N.
Abstract: Single particle imaging at x-ray free electron lasers (XFELs) has the potential to determine the structure and dynamics of single biomolecules at room temperature. Two major hurdles have prevented this potential from being reached, namely, the collection of sufficient high-quality diffraction patterns and robust computational purification to overcome structural heterogeneity. We report the breaking of both of these barriers using gold nanoparticle test samples, recording around 10 million diffraction patterns at the European XFEL and structurally and orientationally sorting the patterns to obtain better than 3-nm-resolution 3D reconstructions for each of four samples. With these new developments, integrating advancements in x-ray sources, fast-framing detectors, efficient sample delivery, and data analysis algorithms, we illuminate the path towards sub-nano meter biomolecular imaging. The methods developed here can also be extended to characterize ensembles that are inherently diverse to obtain their full structural landscape. Published by The Optical Society under the terms of the Creative Commons Attribution 4.0 License.
Published: 2021
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12. 3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Author: Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., and Chapman, Henry N.
Abstract: Single particle imaging at x-ray free electron lasers (XFELs) has the potential to determine the structure and dynamics of single biomolecules at room temperature. Two major hurdles have prevented this potential from being reached, namely, the collection of sufficient high-quality diffraction patterns and robust computational purification to overcome structural heterogeneity. We report the breaking of both of these barriers using gold nanoparticle test samples, recording around 10 million diffraction patterns at the European XFEL and structurally and orientationally sorting the patterns to obtain better than 3-nm-resolution 3D reconstructions for each of four samples. With these new developments, integrating advancements in x-ray sources, fast-framing detectors, efficient sample delivery, and data analysis algorithms, we illuminate the path towards sub-nano meter biomolecular imaging. The methods developed here can also be extended to characterize ensembles that are inherently diverse to obtain their full structural landscape. Published by The Optical Society under the terms of the Creative Commons Attribution 4.0 License.
Published: 2021
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13. 3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Author: Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., and Chapman, Henry N.
Abstract: Single particle imaging at x-ray free electron lasers (XFELs) has the potential to determine the structure and dynamics of single biomolecules at room temperature. Two major hurdles have prevented this potential from being reached, namely, the collection of sufficient high-quality diffraction patterns and robust computational purification to overcome structural heterogeneity. We report the breaking of both of these barriers using gold nanoparticle test samples, recording around 10 million diffraction patterns at the European XFEL and structurally and orientationally sorting the patterns to obtain better than 3-nm-resolution 3D reconstructions for each of four samples. With these new developments, integrating advancements in x-ray sources, fast-framing detectors, efficient sample delivery, and data analysis algorithms, we illuminate the path towards sub-nano meter biomolecular imaging. The methods developed here can also be extended to characterize ensembles that are inherently diverse to obtain their full structural landscape. Published by The Optical Society under the terms of the Creative Commons Attribution 4.0 License.
Published: 2021
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14. 3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Author: Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., and Chapman, Henry N.
Abstract: Single particle imaging at x-ray free electron lasers (XFELs) has the potential to determine the structure and dynamics of single biomolecules at room temperature. Two major hurdles have prevented this potential from being reached, namely, the collection of sufficient high-quality diffraction patterns and robust computational purification to overcome structural heterogeneity. We report the breaking of both of these barriers using gold nanoparticle test samples, recording around 10 million diffraction patterns at the European XFEL and structurally and orientationally sorting the patterns to obtain better than 3-nm-resolution 3D reconstructions for each of four samples. With these new developments, integrating advancements in x-ray sources, fast-framing detectors, efficient sample delivery, and data analysis algorithms, we illuminate the path towards sub-nano meter biomolecular imaging. The methods developed here can also be extended to characterize ensembles that are inherently diverse to obtain their full structural landscape. Published by The Optical Society under the terms of the Creative Commons Attribution 4.0 License.
Published: 2021
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15. 3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Author: Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., and Chapman, Henry N.
Abstract: Single particle imaging at x-ray free electron lasers (XFELs) has the potential to determine the structure and dynamics of single biomolecules at room temperature. Two major hurdles have prevented this potential from being reached, namely, the collection of sufficient high-quality diffraction patterns and robust computational purification to overcome structural heterogeneity. We report the breaking of both of these barriers using gold nanoparticle test samples, recording around 10 million diffraction patterns at the European XFEL and structurally and orientationally sorting the patterns to obtain better than 3-nm-resolution 3D reconstructions for each of four samples. With these new developments, integrating advancements in x-ray sources, fast-framing detectors, efficient sample delivery, and data analysis algorithms, we illuminate the path towards sub-nano meter biomolecular imaging. The methods developed here can also be extended to characterize ensembles that are inherently diverse to obtain their full structural landscape. Published by The Optical Society under the terms of the Creative Commons Attribution 4.0 License.
Published: 2021
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16. 3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Author: Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Margin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., and Chapman, Henry N.
Abstract: Single particle imaging at x-ray free electron lasers (XFELs) has the potential to determine the structure and dynamics of single biomolecules at room temperature. Two major hurdles have prevented this potential from being reached, namely, the collection of sufficient high-quality diffraction patterns and robust computational purification to overcome structural heterogeneity. We report the breaking of both of these barriers using gold nanoparticle test samples, recording around 10 million diffraction patterns at the European XFEL and structurally and orientationally sorting the patterns to obtain better than 3-nm-resolution 3D reconstructions for each of four samples. With these new developments, integrating advancements in x-ray sources, fast-framing detectors, efficient sample delivery, and data analysis algorithms, we illuminate the path towards sub-nano meter biomolecular imaging. The methods developed here can also be extended to characterize ensembles that are inherently diverse to obtain their full structural landscape. Published by The Optical Society under the terms of the Creative Commons Attribution 4.0 License.
Published: 2021
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17. Megahertz single-particle imaging at the European XFEL

Author: Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, Maia, Filipe R.N.C., Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, and Maia, Filipe R.N.C.
Abstract: The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL is expected to provide 27,000 pulses per second, over two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The results obtained pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.
Published: 2020
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18. Megahertz single-particle imaging at the European XFEL

Author: Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, Maia, Filipe R.N.C., Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, and Maia, Filipe R.N.C.
Abstract: The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL is expected to provide 27,000 pulses per second, over two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The results obtained pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.
Published: 2020
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19. Megahertz single-particle imaging at the European XFEL

Author: Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, Maia, Filipe R.N.C., Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, and Maia, Filipe R.N.C.
Abstract: The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL is expected to provide 27,000 pulses per second, over two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The results obtained pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.
Published: 2020
Full Text: View/download PDF

20. Megahertz single-particle imaging at the European XFEL

Author: Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, Maia, Filipe R.N.C., Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, and Maia, Filipe R.N.C.
Abstract: The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL is expected to provide 27,000 pulses per second, over two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The results obtained pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.
Published: 2020
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21. 3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Author: Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., Chapman, Henry N., Ayyer, Kartik, Xavier, P. Lourdu, Bielecki, Johan, Shen, Zhou, Daurer, Benedikt J., Samanta, Amit K., Awel, Salah, Bean, Richard, Barty, Anton, Bergemann, Martin, Ekeberg, Tomas, Estillore, Armando D., Fangohr, Hans, Giewekemeyer, Klaus, Hunter, Mark S., Karnevskiy, Mikhail, Kirian, Richard A., Kirkwood, Henry, Kim, Yoonhee, Koliyadu, Jayanath, Lange, Holger, Letrun, Romain, Lübke, Jannik, Michelat, Thomas, Morgan, Andrew J., Roth, Nils, Sato, Tokushi, Sikorski, Marcin, Schulz, Florian, Spence, John C. H., Vagovic, Patrik, Wollweber, Tamme, Worbs, Lena, Yefanov, Oleksandr, Zhuang, Yulong, Maia, Filipe R.N.C., Horke, Daniel A., Küpper, Jochen, Loh, N. Duane, Mancuso, Adrian P., and Chapman, Henry N.
Published: 2020
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22. Megahertz single-particle imaging at the European XFEL

Author: Sobolev, Egor, Zolotarev, Sergei, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K. N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Dörner, Katerina, Ekeberg, Tomas, Flückiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Küpper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei V., Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Maia, Filipe R.N.C., Sobolev, Egor, Zolotarev, Sergei, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K. N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Dörner, Katerina, Ekeberg, Tomas, Flückiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Küpper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei V., Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, and Maia, Filipe R.N.C.
Published: 2020
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23. Megahertz single-particle imaging at the European XFEL

Author: Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, Maia, Filipe R.N.C., Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, and Maia, Filipe R.N.C.
Abstract: The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL is expected to provide 27,000 pulses per second, over two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The results obtained pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.
Published: 2020
Full Text: View/download PDF

24. Megahertz single-particle imaging at the European XFEL

Author: Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, Maia, Filipe R.N.C., Sobolev, Egor, Zolotarev, Serguey, Giewekemeyer, Klaus, Bielecki, Johan, Okamoto, Kenta, Reddy, Hemanth K.N., Andreasson, Jakob, Ayyer, Kartik, Barak, Imrich, Bari, Sadia, Barty, Anton, Bean, Richard, Bobkov, Sergey, Chapman, Henry N., Chojnowski, Grzegorz, Daurer, Benedikt J., Doerner, Katerina, Ekeberg, Tomas, Flueckiger, Leonie, Galzitskaya, Oxana, Gelisio, Luca, Hauf, Steffen, Hogue, Brenda G., Horke, Daniel A., Hosseinizadeh, Ahmad, Ilyin, Vyacheslav, Jung, Chulho, Kim, Chan, Kim, Yoonhee, Kirian, Richard A., Kirkwood, Henry, Kulyk, Olena, Kuepper, Jochen, Letrun, Romain, Loh, N. Duane, Lorenzen, Kristina, Messerschmidt, Marc, Mühlig, Kerstin, Ourmazd, Abbas, Raab, Natascha, Rode, Andrei, V, Rose, Max, Round, Adam, Sato, Takushi, Schubert, Robin, Schwander, Peter, Sellberg, Jonas A., Sikorski, Marcin, Silenzi, Alessandro, Song, Changyong, Spence, John C. H., Stern, Stephan, Sztuk-Dambietz, Jolanta, Teslyuk, Anthon, Timneanu, Nicusor, Trebbin, Martin, Uetrecht, Charlotte, Weinhausen, Britta, Williams, Garth J., Xavier, P. Lourdu, Xu, Chen, Vartanyants, Ivan A., Lamzin, Victor S., Mancuso, Adrian, and Maia, Filipe R.N.C.
Abstract: The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL is expected to provide 27,000 pulses per second, over two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The results obtained pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.
Published: 2020
Full Text: View/download PDF

25. Evaluation of serial crystallographic structure determination within megahertz pulse trains

Author: Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, Barty, Anton, Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser (European XFEL) is the first X-ray free-electron laser capable of delivering intense X-ray pulses with a megahertz interpulse spacing in a wavelength range suitable for atomic resolution structure determination. An outstanding but crucial question is whether the use of a pulse repetition rate nearly four orders of magnitude higher than previously possible results in unwanted structural changes due to either radiation damage or systematic effects on data quality. Here, separate structures from the first and subsequent pulses in the European XFEL pulse train were determined, showing that there is essentially no difference between structures determined from different pulses under currently available operating conditions at the European XFEL.
Published: 2019
Full Text: View/download PDF

26. Evaluation of serial crystallographic structure determination within megahertz pulse trains

Author: Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, Barty, Anton, Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser (European XFEL) is the first X-ray free-electron laser capable of delivering intense X-ray pulses with a megahertz interpulse spacing in a wavelength range suitable for atomic resolution structure determination. An outstanding but crucial question is whether the use of a pulse repetition rate nearly four orders of magnitude higher than previously possible results in unwanted structural changes due to either radiation damage or systematic effects on data quality. Here, separate structures from the first and subsequent pulses in the European XFEL pulse train were determined, showing that there is essentially no difference between structures determined from different pulses under currently available operating conditions at the European XFEL.
Published: 2019
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27. Evaluation of serial crystallographic structure determination within megahertz pulse trains

Author: Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, Barty, Anton, Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser (European XFEL) is the first X-ray free-electron laser capable of delivering intense X-ray pulses with a megahertz interpulse spacing in a wavelength range suitable for atomic resolution structure determination. An outstanding but crucial question is whether the use of a pulse repetition rate nearly four orders of magnitude higher than previously possible results in unwanted structural changes due to either radiation damage or systematic effects on data quality. Here, separate structures from the first and subsequent pulses in the European XFEL pulse train were determined, showing that there is essentially no difference between structures determined from different pulses under currently available operating conditions at the European XFEL.
Published: 2019
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28. Evaluation of serial crystallographic structure determination within megahertz pulse trains

Author: Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, Barty, Anton, Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser (European XFEL) is the first X-ray free-electron laser capable of delivering intense X-ray pulses with a megahertz interpulse spacing in a wavelength range suitable for atomic resolution structure determination. An outstanding but crucial question is whether the use of a pulse repetition rate nearly four orders of magnitude higher than previously possible results in unwanted structural changes due to either radiation damage or systematic effects on data quality. Here, separate structures from the first and subsequent pulses in the European XFEL pulse train were determined, showing that there is essentially no difference between structures determined from different pulses under currently available operating conditions at the European XFEL.
Published: 2019
Full Text: View/download PDF

29. Evaluation of serial crystallographic structure determination within megahertz pulse trains

Author: Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, Barty, Anton, Yefanov, Oleksandr, Oberthuer, Dominik, Bean, Richard, Wiedorn, Max O., Knoska, Juraj, Pena, Gisel, Awel, Salah, Gumprecht, Lars, Domaracky, Martin, Sarrou, Iosifina, Xavier, P. Lourdu, Metz, Markus, Bajt, Sasa, Mariani, Valerio, Gevorkov, Yaroslav, White, Thomas A., Tolstikova, Aleksandra, Villanueva-Perez, Pablo, Seuring, Carolin, Aplin, Steve, Estillore, Armando D., Küpper, Jochen, Klyuev, Alexander, Kuhn, Manuela, Laurus, Torsten, Graafsma, Heinz, Monteiro, Diana C. F., Trebbin, Martin, Maia, Filipe, Cruz-Mazo, Francisco, Ganan-Calvo, Alfonso M., Heymann, Michael, Darmanin, Connie, Abbey, Brian, Schmidt, Marius, Fromme, Petra, Giewekemeyer, Klaus, Sikorski, Marcin, Graceffa, Rita, Vagovic, Patrik, Kluyver, Thomas, Bergemann, Martin, Fangohr, Hans, Sztuk-Dambietz, Jolanta, Hauf, Steffen, Raab, Natascha, Bondar, Valerii, Mancuso, Adrian P., Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser (European XFEL) is the first X-ray free-electron laser capable of delivering intense X-ray pulses with a megahertz interpulse spacing in a wavelength range suitable for atomic resolution structure determination. An outstanding but crucial question is whether the use of a pulse repetition rate nearly four orders of magnitude higher than previously possible results in unwanted structural changes due to either radiation damage or systematic effects on data quality. Here, separate structures from the first and subsequent pulses in the European XFEL pulse train were determined, showing that there is essentially no difference between structures determined from different pulses under currently available operating conditions at the European XFEL.
Published: 2019
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30. Megahertz serial crystallography

Author: Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, Barty, Anton, Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a beta-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.
Published: 2018
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31. Ultrafast non-thermal heating of water initiated by an X-ray laser

Author: Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, Caleman, Carl, Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, and Caleman, Carl
Abstract: X-ray Free-Electron Lasers have opened the door to a new era in structural biology, enabling imaging of biomolecules and dynamics that were impossible to access with conventional methods. A vast majority of imaging experiments, including Serial Femtosecond Crystallography, use a liquid jet to deliver the sample into the interaction region. We have observed structural changes in the carrying water during X-ray exposure, showing how it transforms from the liquid phase to a plasma. This ultrafast phase transition observed in water provides evidence that any biological structure exposed to these X-ray pulses is destroyed during the X-ray exposure.The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 106 J/cm2. These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. This exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state., De två första författarna delar förstaförfattarskapet
Published: 2018
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32. Megahertz serial crystallography

Author: Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, Barty, Anton, Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a beta-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.
Published: 2018
Full Text: View/download PDF

33. Megahertz serial crystallography

Author: Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, Barty, Anton, Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a beta-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.
Published: 2018
Full Text: View/download PDF

34. Ultrafast non-thermal heating of water initiated by an X-ray laser

Author: Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, Caleman, Carl, Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, and Caleman, Carl
Abstract: X-ray Free-Electron Lasers have opened the door to a new era in structural biology, enabling imaging of biomolecules and dynamics that were impossible to access with conventional methods. A vast majority of imaging experiments, including Serial Femtosecond Crystallography, use a liquid jet to deliver the sample into the interaction region. We have observed structural changes in the carrying water during X-ray exposure, showing how it transforms from the liquid phase to a plasma. This ultrafast phase transition observed in water provides evidence that any biological structure exposed to these X-ray pulses is destroyed during the X-ray exposure.The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 106 J/cm2. These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. This exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state., De två första författarna delar förstaförfattarskapet
Published: 2018
Full Text: View/download PDF

35. Ultrafast non-thermal heating of water initiated by an X-ray laser

Author: Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, Caleman, Carl, Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, and Caleman, Carl
Abstract: X-ray Free-Electron Lasers have opened the door to a new era in structural biology, enabling imaging of biomolecules and dynamics that were impossible to access with conventional methods. A vast majority of imaging experiments, including Serial Femtosecond Crystallography, use a liquid jet to deliver the sample into the interaction region. We have observed structural changes in the carrying water during X-ray exposure, showing how it transforms from the liquid phase to a plasma. This ultrafast phase transition observed in water provides evidence that any biological structure exposed to these X-ray pulses is destroyed during the X-ray exposure.The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 106 J/cm2. These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. This exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state., De två första författarna delar förstaförfattarskapet
Published: 2018
Full Text: View/download PDF

36. Megahertz serial crystallography

Author: Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, Barty, Anton, Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a beta-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.
Published: 2018
Full Text: View/download PDF

37. Ultrafast non-thermal heating of water initiated by an X-ray laser

Author: Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, Caleman, Carl, Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, and Caleman, Carl
Abstract: X-ray Free-Electron Lasers have opened the door to a new era in structural biology, enabling imaging of biomolecules and dynamics that were impossible to access with conventional methods. A vast majority of imaging experiments, including Serial Femtosecond Crystallography, use a liquid jet to deliver the sample into the interaction region. We have observed structural changes in the carrying water during X-ray exposure, showing how it transforms from the liquid phase to a plasma. This ultrafast phase transition observed in water provides evidence that any biological structure exposed to these X-ray pulses is destroyed during the X-ray exposure.The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 106 J/cm2. These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. This exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state., De två första författarna delar förstaförfattarskapet
Published: 2018
Full Text: View/download PDF

38. Megahertz serial crystallography

Author: Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, Barty, Anton, Wiedorn, Max O., Oberthuer, Dominik, Bean, Richard, Schubert, Robin, Werner, Nadine, Abbey, Brian, Aepfelbacher, Martin, Adriano, Luigi, Allahgholi, Aschkan, Al-Qudami, Nasser, Andreasson, Jakob, Aplin, Steve, Awel, Salah, Ayyer, Kartik, Bajt, Sasa, Barak, Imrich, Bari, Sadia, Bielecki, Johan, Botha, Sabine, Boukhelef, Djelloul, Brehm, Wolfgang, Brockhauser, Sandor, Cheviakov, Igor, Coleman, Matthew A., Cruz-Mazo, Francisco, Danilevski, Cyril, Darmanin, Connie, Doak, R. Bruce, Domaracky, Martin, Doerner, Katerina, Du, Yang, Fangohr, Hans, Fleckenstein, Holger, Frank, Matthias, Fromme, Petra, Ganan-Calvo, Alfonso M., Gevorkov, Yaroslav, Giewekemeyer, Klaus, Ginn, Helen Mary, Graafsma, Heinz, Graceffa, Rita, Greiffenberg, Dominic, Gumprecht, Lars, Goettlicher, Peter, Hajdu, Janos, Hauf, Steffen, Heymann, Michael, Holmes, Susannah, Horke, Daniel A., Hunter, Mark S., Imlau, Siegfried, Kaukher, Alexander, Kim, Yoonhee, Klyuev, Alexander, Knoska, Juraj, Kobe, Bostjan, Kuhn, Manuela, Kupitz, Christopher, Kueper, Jochen, Lahey-Rudolph, Janine Mia, Laurus, Torsten, Le Cong, Karoline, Letrun, Romain, Xavier, P. Lourdu, Maia, Luis, Maia, Filipe R.N.C., Mariani, Valerio, Messerschmidt, Marc, Metz, Markus, Mezza, Davide, Michelat, Thomas, Mills, Grant, Monteiro, Diana C. F., Morgan, Andrew, Mühlig, Kerstin, Munke, Anna, Muennich, Astrid, Nette, Julia, Nugent, Keith A., Nuguid, Theresa, Orville, Allen M., Pandey, Suraj, Pena, Gisel, Villanueva-Perez, Pablo, Poehlsen, Jennifer, Previtali, Gianpietro, Redecke, Lars, Riekehr, Winnie Maria, Rohde, Holger, Round, Adam, Safenreiter, Tatiana, Sarrou, Iosifina, Sato, Tokushi, Schmidt, Marius, Schmitt, Bernd, Schoenherr, Robert, Schulz, Joachim, Sellberg, Jonas A., Seibert, M. Marvin, Seuring, Carolin, Shelby, Megan L., Shoeman, Robert L., Sikorski, Marcin, Silenzi, Alessandro, Stan, Claudiu A., Shi, Xintian, Stern, Stephan, Sztuk-Dambietz, Jola, Szuba, Janusz, Tolstikova, Aleksandra, Trebbin, Martin, Trunk, Ulrich, Vagovic, Patrik, Ve, Thomas, Weinhausen, Britta, White, Thomas A., Wrona, Krzysztof, Xu, Chen, Yefanov, Oleksandr, Zatsepin, Nadia, Zhang, Jiaguo, Perbandt, Markus, Mancuso, Adrian P., Betzel, Christian, Chapman, Henry, and Barty, Anton
Abstract: The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a beta-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.
Published: 2018
Full Text: View/download PDF

39. Ultrafast non-thermal heating of water initiated by an X-ray laser

Author: Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, Caleman, Carl, Beyerlein, Kenneth, Jönsson, Olof, Alonso-Mori, Roberto, Aquila, Andrew, Bajt, Sasa, Barty, Anton, Bean, Richard, Koglin, Jason E., Messerschmidt, Marc, Ragazzon, Davide, Soklaras, Dimosthenis, Williams, Garth J., Hau-Riege, Stefan, Boutet, Sebastien, Chapman, Henry N., Timneanu, Nicusor, and Caleman, Carl
Abstract: X-ray Free-Electron Lasers have opened the door to a new era in structural biology, enabling imaging of biomolecules and dynamics that were impossible to access with conventional methods. A vast majority of imaging experiments, including Serial Femtosecond Crystallography, use a liquid jet to deliver the sample into the interaction region. We have observed structural changes in the carrying water during X-ray exposure, showing how it transforms from the liquid phase to a plasma. This ultrafast phase transition observed in water provides evidence that any biological structure exposed to these X-ray pulses is destroyed during the X-ray exposure.The bright ultrafast pulses of X-ray Free-Electron Lasers allow investigation into the structure of matter under extreme conditions. We have used single pulses to ionize and probe water as it undergoes a phase transition from liquid to plasma. We report changes in the structure of liquid water on a femtosecond time scale when irradiated by single 6.86 keV X-ray pulses of more than 106 J/cm2. These observations are supported by simulations based on molecular dynamics and plasma dynamics of a water system that is rapidly ionized and driven out of equilibrium. This exotic ionic and disordered state with the density of a liquid is suggested to be structurally different from a neutral thermally disordered state., De två första författarna delar förstaförfattarskapet
Published: 2018
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40. Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser

Author: Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, Robinson, Robert C., Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, and Robinson, Robert C.
Abstract: A major goal for X-ray free-electron laser (XFEL) based science is to elucidate structures of biological molecules without the need for crystals. Filament systems may provide some of the first single macromolecular structures elucidated by XFEL radiation, since they contain one-dimensional translational symmetry and thereby occupy the diffraction intensity region between the extremes of crystals and single molecules. Here, we demonstrate flow alignment of as few as 100 filaments (Escherichia coli pili, F-actin, and amyloid fibrils), which when intersected by femtosecond X-ray pulses result in diffraction patterns similar to those obtained from classical fiber diffraction studies. We also determine that F-actin can be flow-aligned to a disorientation of approximately 5 degrees. Using this XFEL-based technique, we determine that gelsolin amyloids are comprised of stacked -strands running perpendicular to the filament axis, and that a range of order from fibrillar to crystalline is discernable for individual -synuclein amyloids.
Published: 2017
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41. Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser

Author: Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, Robinson, Robert C., Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, and Robinson, Robert C.
Abstract: A major goal for X-ray free-electron laser (XFEL) based science is to elucidate structures of biological molecules without the need for crystals. Filament systems may provide some of the first single macromolecular structures elucidated by XFEL radiation, since they contain one-dimensional translational symmetry and thereby occupy the diffraction intensity region between the extremes of crystals and single molecules. Here, we demonstrate flow alignment of as few as 100 filaments (Escherichia coli pili, F-actin, and amyloid fibrils), which when intersected by femtosecond X-ray pulses result in diffraction patterns similar to those obtained from classical fiber diffraction studies. We also determine that F-actin can be flow-aligned to a disorientation of approximately 5 degrees. Using this XFEL-based technique, we determine that gelsolin amyloids are comprised of stacked -strands running perpendicular to the filament axis, and that a range of order from fibrillar to crystalline is discernable for individual -synuclein amyloids.
Published: 2017
Full Text: View/download PDF

42. Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser

Author: Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, Robinson, Robert C., Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, and Robinson, Robert C.
Abstract: A major goal for X-ray free-electron laser (XFEL) based science is to elucidate structures of biological molecules without the need for crystals. Filament systems may provide some of the first single macromolecular structures elucidated by XFEL radiation, since they contain one-dimensional translational symmetry and thereby occupy the diffraction intensity region between the extremes of crystals and single molecules. Here, we demonstrate flow alignment of as few as 100 filaments (Escherichia coli pili, F-actin, and amyloid fibrils), which when intersected by femtosecond X-ray pulses result in diffraction patterns similar to those obtained from classical fiber diffraction studies. We also determine that F-actin can be flow-aligned to a disorientation of approximately 5 degrees. Using this XFEL-based technique, we determine that gelsolin amyloids are comprised of stacked -strands running perpendicular to the filament axis, and that a range of order from fibrillar to crystalline is discernable for individual -synuclein amyloids.
Published: 2017
Full Text: View/download PDF

43. Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser

Author: Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, Robinson, Robert C., Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, and Robinson, Robert C.
Abstract: A major goal for X-ray free-electron laser (XFEL) based science is to elucidate structures of biological molecules without the need for crystals. Filament systems may provide some of the first single macromolecular structures elucidated by XFEL radiation, since they contain one-dimensional translational symmetry and thereby occupy the diffraction intensity region between the extremes of crystals and single molecules. Here, we demonstrate flow alignment of as few as 100 filaments (Escherichia coli pili, F-actin, and amyloid fibrils), which when intersected by femtosecond X-ray pulses result in diffraction patterns similar to those obtained from classical fiber diffraction studies. We also determine that F-actin can be flow-aligned to a disorientation of approximately 5 degrees. Using this XFEL-based technique, we determine that gelsolin amyloids are comprised of stacked -strands running perpendicular to the filament axis, and that a range of order from fibrillar to crystalline is discernable for individual -synuclein amyloids.
Published: 2017
Full Text: View/download PDF

44. Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser

Author: Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, Robinson, Robert C., Popp, David, Loh, N. Duane, Zorgati, Habiba, Ghoshdastider, Umesh, Liow, Lu Ting, Ivanova, Magdalena I., Larsson, Mårten, DePonte, Daniel P., Bean, Richard, Beyerlein, Kenneth R., Gati, Cornelius, Oberthuer, Dominik, Arnlund, David, Branden, Gisela, Berntsen, Peter, Cascio, Duilio, Chavas, Leonard M. G., Chen, Joe P. J., Ding, Ke, Fleckenstein, Holger, Gumprecht, Lars, Harimoorthy, Rajiv, Mossou, Estelle, Sawaya, Michael R., Brewster, Aaron S., Hattne, Johan, Sauter, Nicholas K., Seibert, Marvin, Seuring, Carolin, Stellato, Francesco, Tilp, Thomas, Eisenberg, David S., Messerschmidt, Marc, Williams, Garth J., Koglin, Jason E., Makowski, Lee, Millane, Rick P., Forsyth, Trevor, Boutet, Sebastien, White, Thomas A., Barty, Anton, Chapman, Henry, Chen, Swaine L., Liang, Mengning, Neutze, Richard, and Robinson, Robert C.
Abstract: A major goal for X-ray free-electron laser (XFEL) based science is to elucidate structures of biological molecules without the need for crystals. Filament systems may provide some of the first single macromolecular structures elucidated by XFEL radiation, since they contain one-dimensional translational symmetry and thereby occupy the diffraction intensity region between the extremes of crystals and single molecules. Here, we demonstrate flow alignment of as few as 100 filaments (Escherichia coli pili, F-actin, and amyloid fibrils), which when intersected by femtosecond X-ray pulses result in diffraction patterns similar to those obtained from classical fiber diffraction studies. We also determine that F-actin can be flow-aligned to a disorientation of approximately 5 degrees. Using this XFEL-based technique, we determine that gelsolin amyloids are comprised of stacked -strands running perpendicular to the filament axis, and that a range of order from fibrillar to crystalline is discernable for individual -synuclein amyloids.
Published: 2017
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45. Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source

Author: Munke, Anna, Andreasson, Jakob, Aquila, Andrew, Awel, Salah, Ayyer, Kartik, Barty, Anton, Bean, Richard J., Berntsen, Peter, Bielecki, Johan, Boutet, Sébastien, Bucher, Maximilian, Chapman, Henry N., Daurer, Benedikt J., DeMirci, Hasan, Elser, Veit, Fromme, Petra, Hajdu, Janos, Hantke, Max F., Higashiura, Akifumi, Hogue, Brenda G., Hosseinizadeh, Ahmad, Kim, Yoonhee, Kirian, Richard A., Reddy, Hemanth K. N., Lan, Ti-Yen, Larsson, Daniel S. D., Liu, Haiguang, Loh, N. Duane, Maia, Filipe R. N. C., Mancuso, Adrian P., Mühlig, Kerstin, Nakagawa, Atsushi, Nam, Daewoong, Nelson, Garrett, Nettelblad, Carl, Okamoto, Kenta, Ourmazd, Abbas, Rose, Max, van der Schot, Gijs, Schwander, Peter, Seibert, M. Marvin, Sellberg, Jonas A., Sierra, Raymond G., Song, Changyong, Svenda, Martin, Timneanu, Nicusor, Vartanyants, Ivan A., Westphal, Daniel, Wiedorn, Max O., Williams, Garth J., Xavier Paulraj, Lourdu, Yoon, Chun Hong, Zook, James, Munke, Anna, Andreasson, Jakob, Aquila, Andrew, Awel, Salah, Ayyer, Kartik, Barty, Anton, Bean, Richard J., Berntsen, Peter, Bielecki, Johan, Boutet, Sébastien, Bucher, Maximilian, Chapman, Henry N., Daurer, Benedikt J., DeMirci, Hasan, Elser, Veit, Fromme, Petra, Hajdu, Janos, Hantke, Max F., Higashiura, Akifumi, Hogue, Brenda G., Hosseinizadeh, Ahmad, Kim, Yoonhee, Kirian, Richard A., Reddy, Hemanth K. N., Lan, Ti-Yen, Larsson, Daniel S. D., Liu, Haiguang, Loh, N. Duane, Maia, Filipe R. N. C., Mancuso, Adrian P., Mühlig, Kerstin, Nakagawa, Atsushi, Nam, Daewoong, Nelson, Garrett, Nettelblad, Carl, Okamoto, Kenta, Ourmazd, Abbas, Rose, Max, van der Schot, Gijs, Schwander, Peter, Seibert, M. Marvin, Sellberg, Jonas A., Sierra, Raymond G., Song, Changyong, Svenda, Martin, Timneanu, Nicusor, Vartanyants, Ivan A., Westphal, Daniel, Wiedorn, Max O., Williams, Garth J., Xavier Paulraj, Lourdu, Yoon, Chun Hong, and Zook, James
Abstract: eSSENCE
Published: 2016
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46. Explosion dynamics of sucrose nanospheres monitored by time of flight spectrometry and coherent diffractive imaging at the split-and-delay beam line of the FLASH soft X-ray laser

Author: Rath, Asawari D., Timneanu, Nicusor, Maia, Filipe R. N. C., Bielecki, Johan, Fleckenstein, Holger, Iwan, Bianca, Svenda, Martin, Hasse, Dirk, Carlsson, Gunilla, Westphal, Daniel, Mühlig, Kerstin, Hantke, Max, Ekeberg, Tomas, Seibert, M. Marvin, Zani, Alessandro, Liang, Mengning, Stellato, Francesco, Kirian, Richard, Bean, Richard, Barty, Anton, Galli, Lorenzo, Nass, Karol, Barthelmess, Miriam, Aquila, Andrew, Toleikis, Sven, Treusch, Rolf, Roling, Sebastian, Wöstmann, Michael, Zacharias, Helmut, Chapman, Henry N., Bajt, Saša, DePonte, Daniel, Hajdu, Janos, Andreasson, Jakob, Rath, Asawari D., Timneanu, Nicusor, Maia, Filipe R. N. C., Bielecki, Johan, Fleckenstein, Holger, Iwan, Bianca, Svenda, Martin, Hasse, Dirk, Carlsson, Gunilla, Westphal, Daniel, Mühlig, Kerstin, Hantke, Max, Ekeberg, Tomas, Seibert, M. Marvin, Zani, Alessandro, Liang, Mengning, Stellato, Francesco, Kirian, Richard, Bean, Richard, Barty, Anton, Galli, Lorenzo, Nass, Karol, Barthelmess, Miriam, Aquila, Andrew, Toleikis, Sven, Treusch, Rolf, Roling, Sebastian, Wöstmann, Michael, Zacharias, Helmut, Chapman, Henry N., Bajt, Saša, DePonte, Daniel, Hajdu, Janos, and Andreasson, Jakob
Abstract: We use a Mach-Zehnder type autocorrelator to split and delay XUV pulses from the FLASH soft X-ray laser for triggering and subsequently probing the explosion of aerosolised sugar balls. FLASH was running at 182 eV photon energy with pulses of 70 fs duration. The delay between the pump-probe pulses was varied between zero and 5 ps, and the pulses were focused to reach peak intensities above 1016 W/cm2 with an off-axis parabola. The direct pulse triggered the explosion of single aerosolised sucrose nano-particles, while the delayed pulse probed the exploding structure. The ejected ions were measured by ion time of flight spectrometry, and the particle sizes were measured by coherent diffractive imaging. The results show that sucrose particles of 560-1000 nm diameter retain their size for about 500 fs following the first exposure. Significant sample expansion happens between 500 fs and 1 ps. We present simulations to support these observations.
Published: 2014
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47. Characterizing the focus of a multilayer coated off-axis parabola for FLASH beam at lambda = 4.3 nm

Author: Leontowich, Adam F. G., Aquila, Andrew, Stellato, Francesco, Bean, Richard, Fleckenstein, Holger, Prasciolu, Mauro, Liang, Mengning, DePonte, Daniel P., Barty, Anton, Wang, Fenglin, Andreasson, Jakob, Hajdu, Janos, Chapman, Henry N., Bajt, Sasa, Leontowich, Adam F. G., Aquila, Andrew, Stellato, Francesco, Bean, Richard, Fleckenstein, Holger, Prasciolu, Mauro, Liang, Mengning, DePonte, Daniel P., Barty, Anton, Wang, Fenglin, Andreasson, Jakob, Hajdu, Janos, Chapman, Henry N., and Bajt, Sasa
Abstract: A super-polished substrate with an off-axis parabola figure was coated with a Sc/B4C/Cr multilayer. This optic was used to focus pulses of 4.3 nm photons from the Free-electron LASer in Hamburg (FLASH) at normal incidence. Beam imprints were made in poly(methyl methacrylate) to align the optic and to measure the beam profile at the focal plane. The intense interaction resulted in imprints with raised perimeters, surrounded by ablated material extending out several micrometres. These features interfere with the beam profile measurement. The effect of a post-exposure development step on the beam imprints was investigated.
Published: 2013
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48. Microsecond time-resolved X-ray scattering by utilizing MHz repetition rate at second-generation XFELs

Author: Konold, Patrick, Monrroy, Leonardo, Bellisario, Alfredo, de Matos Filipe, Diogo, Alvarez, Roberto, Bean, Richard, Bielecki, Johan, Bódizs, Szabolcs, Ducroq, Gabriel, Grubmueller, Helmut, Kirian, Richard, Kloos, Marco, Koliyadu, Jayanat, Koua, Faisal, Larkiala, Taru, Letrun, Romain, Lindsten, Fredrik, Maihöfer, Michael, Martin, Andrew, Mészáros, Petra, Mutisya, Jennifer, Nimmrich, Amke, Okamoto, Kenta, Adam, Round, Sato, Tokushi, Valerio, Joana, Westphal, Daniel, Wollter, August, Yenupuri, Tej Varma, You, Tong, Maia, Filipe, Westenhoff, Sebastian, Konold, Patrick, Monrroy, Leonardo, Bellisario, Alfredo, de Matos Filipe, Diogo, Alvarez, Roberto, Bean, Richard, Bielecki, Johan, Bódizs, Szabolcs, Ducroq, Gabriel, Grubmueller, Helmut, Kirian, Richard, Kloos, Marco, Koliyadu, Jayanat, Koua, Faisal, Larkiala, Taru, Letrun, Romain, Lindsten, Fredrik, Maihöfer, Michael, Martin, Andrew, Mészáros, Petra, Mutisya, Jennifer, Nimmrich, Amke, Okamoto, Kenta, Adam, Round, Sato, Tokushi, Valerio, Joana, Westphal, Daniel, Wollter, August, Yenupuri, Tej Varma, You, Tong, Maia, Filipe, and Westenhoff, Sebastian
Abstract: Detecting microsecond structural perturbations in biomolecules has wide relevance inbiology, chemistry, and medicine. Here, we show how MHz repetition rates at X-ray freeelectron lasers (XFELs) can be used to produce microsecond time-series of proteinscattering with exceptionally low noise levels of 0.001%. We demonstrate the approach byderiving new mechanistic insight into Jɑ helix unfolding of a Light-Oxygen-Voltage (LOV)photosensory domain. This time-resolved acquisition strategy is easy to implement andwidely applicable for direct observation of structural dynamics of many biochemicalprocesses.

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