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The revenge of the Patterson methods. II. Substructure applications
Author(s) -
Burla Maria Cristina,
Caliandro Rocco,
Carrozzini Benedetta,
Cascarano Giovanni Luca,
De Caro Liberato,
Giacovazzo Carmelo,
Polidori Giampiero,
Siliqi Dritan
Publication year - 2007
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/s0021889806052058
Subject(s) - substructure , phaser , ab initio , set (abstract data type) , atom (system on chip) , ab initio quantum chemistry methods , diffraction , data set , computer science , algorithm , crystallography , physics , molecule , chemistry , artificial intelligence , quantum mechanics , optics , programming language , structural engineering , embedded system , engineering
The Patterson techniques, recently developed by the same authors for the ab initio crystal structure solution of proteins, have been applied to single and multiple anomalous diffraction (SAD and MAD) data to find the substructure of the anomalous scatterers. An automatic procedure has been applied to a large set of test structures, some of which were originally solved with remarkable difficulty. In all cases, the procedure automatically leads to interpretable electron density maps. Patterson techniques have been compared with direct methods; the former seem to be more efficient than the latter, so confirming the results obtained for ab initio phasing, and disproving the common belief that they could only be applied to determine large equal‐atom substructures with difficulty.