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SIR2011 : a new package for crystal structure determination and refinement
Author(s) -
Burla Maria Cristina,
Caliandro Rocco,
Camalli Mercedes,
Carrozzini Benedetta,
Cascarano Giovanni Luca,
Giacovazzo Carmelo,
Mallamo Mariarosaria,
Mazzone Annamaria,
Polidori Giampiero,
Spagna Riccardo
Publication year - 2012
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/s0021889812001124
Subject(s) - phaser , suite , simulated annealing , computer science , electron density , ab initio , graphical user interface , diffraction , electron diffraction , crystallography , exploit , computational science , electron , algorithm , chemistry , physics , optics , programming language , computer security , archaeology , organic chemistry , quantum mechanics , history
SIR2011 , the successor of SIR2004 , is the latest program of the SIR suite. It can solve ab initio crystal structures of small‐ and medium‐size molecules, as well as protein structures, using X‐ray or electron diffraction data. With respect to the predecessor the program has several new abilities: e.g. a new phasing method (VLD) has been implemented, it is able to exploit prior knowledge of the molecular geometry via simulated annealing techniques, it can use molecular replacement methods for solving proteins, it includes new tools like free lunch and new approaches for electron diffraction data, and it visualizes three‐dimensional electron density maps. The graphical interface has been further improved and allows the straightforward use of the program even in difficult cases.