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Crystal structure determination and refinement via SIR2014
Author(s) -
Burla Maria Cristina,
Caliandro Rocco,
Carrozzini Benedetta,
Cascarano Giovanni Luca,
Cuocci Corrado,
Giacovazzo Carmelo,
Mallamo Mariarosaria,
Mazzone Annamaria,
Polidori Giampiero
Publication year - 2015
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/s1600576715001132
Subject(s) - phaser , ab initio , crystal structure , suite , crystallography , simulated annealing , electron density , ab initio quantum chemistry methods , crystal structure prediction , computer science , materials science , physics , chemistry , electron , algorithm , molecule , optics , nuclear physics , quantum mechanics , archaeology , history
SIR2014 is the latest program of the SIR suite for crystal structure solution of small, medium and large structures. A variety of phasing algorithms have been implemented, both ab initio (standard or modern direct methods, Patterson techniques, Vive la Différence ) and non‐ ab initio (simulated annealing, molecular replacement). The program contains tools for crystal structure refinement and for the study of three‐dimensional electron‐density maps via suitable viewers.