Optimizing statistical Shake-and-Bake for Se-atom substructure determination - PubMed (original) (raw)
Comparative Study
. 2005 Jul;61(Pt 7):976-81.
doi: 10.1107/S0907444905011558. Epub 2005 Jun 24.
Affiliations
- PMID: 15983421
- DOI: 10.1107/S0907444905011558
Comparative Study
Optimizing statistical Shake-and-Bake for Se-atom substructure determination
Hongliang Xu et al. Acta Crystallogr D Biol Crystallogr. 2005 Jul.
Abstract
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.
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