title: Rapid and automated substructure solution by Shake-and-Bake.
abstract: Direct methods of phase determination have played an important role in determining heavy-atom substructures from difference amplitudes of native-derivative crystal pairs or crystals containing anomalously scattering atoms. The minimal principle-based Shake-and-Bake procedure is one of the most successful direct methods for heavy-atom substructure determination. The computer program SnB, which implements the Shake-and-Bake procedure and is part of the protein structure-determination package BnP, has recently been optimized for rapid and automated substructure determination. Specifically, SnB has been upgraded with (i) a newly developed statistical minimal function for higher success rates, (ii) an optimal FFT grid size for dramatic cost-effectiveness improvement, (iii) a dynamic figure of merit for automatic substructure-solution detection and (iv) a strategy of alternation of anomalous differences with isomorphous dispersive differences for virtually guaranteed substructure solution.
authors.affiliation: Hauptman-Woodward Medical Research Institute and Department of Structural Biology, School of Medicine and Biomedical Sciences, State University of New York at Buffalo, 700 Ellicott Street, Buffalo, NY 14203, USA. xu@hwi.buffalo.edu
authors.forename: Hongliang
authors.initials: H
authors.lastname: Xu
authors.forename: Charles M
authors.initials: CM
authors.lastname: Weeks
mesh_terms: D000465:Algorithms; D018360:Crystallography, X-Ray / Q000295:instrumentation / Q000379:methods; D011506:Proteins / Q000737:chemistry*; D012984:Software
chemical_list: D011506:Proteins