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Updating direct methods.

Authors :
Giacovazzo C
Source :
Acta crystallographica. Section A, Foundations and advances [Acta Crystallogr A Found Adv] 2019 Jan 01; Vol. 75 (Pt 1), pp. 142-157. Date of Electronic Publication: 2019 Jan 01.
Publication Year :
2019

Abstract

The standard method of joint probability distribution functions, so crucial for the development of direct methods, has been revisited and updated. It consists of three steps: identification of the reflections which may contribute to the estimation of a given structure invariant or seminvariant, calculation of the corresponding joint probability distribution, and derivation of the conditional distribution of the invariant or seminvariant phase given the values of some diffracted amplitudes. In this article the conditional distributions are derived directly without passing through the second step. A good feature of direct methods is that they may work in the absence of any prior information: that is also their weakness. Different types of prior information have been taken into consideration: interatomic distances, interatomic vectors, Patterson peaks, structural model. The method of directly deriving the conditional distributions has been applied to those cases. Some new formulas have been obtained estimating two-, three- and four-phase invariants. Special attention has been dedicated to the practical aspects of the new formulas, in order to simplify their possible use in direct phasing procedures.

Details

Language :
English
ISSN :
2053-2733
Volume :
75
Issue :
Pt 1
Database :
MEDLINE
Journal :
Acta crystallographica. Section A, Foundations and advances
Publication Type :
Academic Journal
Accession number :
30575592
Full Text :
https://doi.org/10.1107/S2053273318016443