Optimizing statistical Shake-and-Bake for Se-atom substructure determination.

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.