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Ab initio protein phasing: the Patterson deconvolution method in SIR2002
Author(s) -
Burla Maria C.,
Caliandro Rocco,
Carrozzini Benedetta,
Cascarano Giovanni L.,
De Caro Liberato,
Giacovazzo Carmelo,
Polidori Giampiero
Publication year - 2004
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/s0021889804001062
Subject(s) - deconvolution , superposition principle , ab initio , phaser , algorithm , computer science , set (abstract data type) , function (biology) , ab initio quantum chemistry methods , computational science , computational physics , molecule , physics , optics , quantum mechanics , evolutionary biology , biology , programming language
An automated Patterson deconvolution technique, based on the minimum superposition function, has been implemented into the SIR2002 package, a program for the ab initio determination of small and large molecules. The procedure, combined with the direct‐space phase refinement routines present in the SIR2002 program, has been designed to solve proteins diffracting at atomic resolution. The procedure has been validated using a large set of test structures, containing either heavy or intermediate atoms ( e.g. P, S and Cl) and with structural complexity up to 1500 non‐hydrogen atoms in the asymmetric unit. The success, obtained in a completely automatic way, requires a very short computing time and indicates that Patterson deconvolution techniques are a valid alternative to current direct‐methods approaches.