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Completion and refinement of crystal structures with SIR 92
Author(s) -
Altomare A.,
Cascarano G.,
Giacovazzo C.,
Guagliardi A.
Publication year - 1993
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889892010331
Subject(s) - phaser , residual , direct methods , fourier transform , process (computing) , crystal structure , computer science , fragment (logic) , algorithm , crystal (programming language) , crystallography , chemistry , mathematics , optics , physics , mathematical analysis , programming language
An automatic procedure for recovering a complete crystal structure after a direct phasing process is described. The procedure consists mainly of a Fourier recycling method that can be implemented in any direct‐methods package. The residual R value attained at the end of the process provides an estimate of the degree of success of the structure determination. The procedure can also be applied using a small molecular fragment as prior information. The procedure has been implemented into SIR 92, the successor to SIR 88.