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Crystal structure determination and refinementviaSIR2014

Journal of Applied Crystallography · 2015 · Vol. 48(1) · pp. 306–309

M. C. Burla✉(Institute of Crystallography)Rocco Caliandro(Institute of Crystallography)Benedetta Carrozzini(Institute of Crystallography)G. Cascarano(Institute of Crystallography)Corrado Cuocci(Institute of Crystallography)Carmelo Giacovazzo(Institute of Crystallography)Mariarosaria MallamoA. Mazzone(Institute of Crystallography)G. Polidori(Institute of Crystallography)

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Abstract

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.

Enzyme Structure and Function X-ray Diffraction in Crystallography Crystallization and Solubility StudiesPhaserAb initioCrystal structureSuiteCrystallographySimulated annealingElectron densityAb initio quantum chemistry methodsCrystal structure predictionComputer science

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References

Automated macromolecular model building for X-ray crystallography using ARP/wARP version 7