Optimizing statistical Shake-and-Bake for Se-atom substructure determination.
A novel statistical approach to the phase problem in X-ray crystallography was introduced in a recent paper [Xu & Hauptman (2004), Acta Cryst. A60, 153-157]. In this approach, a new minimal function based on the statistical distribution of structure-invariant values serves as the foundation of an optimization procedure called statistical Shake-and-Bake. Favorable application of this procedure to Se-atom substructure determination depends on the choice of the statistical interval over which the function is defined. The effects of interval variation have been studied for 19 Se-atom substructures ranging in size from five to 70 Se atoms in the asymmetric unit and the results have shown an overall improvement in success rate relative to traditional Shake-and-Bake. Statistical Shake-and-Bake is being incorporated as the default optimization procedure in newly distributed versions of the SnB and BnP computer programs.
Xu
Hongliang
H
Hauptman-Woodward Medical Research Institute and Department of Structural Biology, School of Medicine and Biomedical Sciences, State University of New York at Buffalo, 73 High Street, Buffalo, NY 14203, USA.
Weeks
Charles M
CM
Hauptman
Herbert A
HA
D018360:Crystallography, X-Ray / Q000379:methods*; D012643:Selenium / Q000737:chemistry*; D012984:Software; D013223:Statistics as Topic
D012643:Selenium