title: Bulk-solvent and overall scaling revisited: faster calculations, improved results.
abstract: A fast and robust method for determining the parameters for a flat (mask-based) bulk-solvent model and overall scaling in macromolecular crystallographic structure refinement and other related calculations is described. This method uses analytical expressions for the determination of optimal values for various scale factors. The new approach was tested using nearly all entries in the PDB for which experimental structure factors are available. In general, the resulting R factors are improved compared with previously implemented approaches. In addition, the new procedure is two orders of magnitude faster, which has a significant impact on the overall runtime of refinement and other applications. An alternative function is also proposed for scaling the bulk-solvent model and it is shown that it outperforms the conventional exponential function. Similarly, alternative methods are presented for anisotropic scaling and their performance is analyzed. All methods are implemented in the Computational Crystallography Toolbox (cctbx) and are used in PHENIX programs.
authors.affiliation: Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. pafonine@lbl.gov
authors.forename: P V
authors.initials: PV
authors.lastname: Afonine
authors.forename: R W
authors.initials: RW
authors.lastname: Grosse-Kunstleve
authors.forename: P D
authors.initials: PD
authors.lastname: Adams
authors.forename: A
authors.initials: A
authors.lastname: Urzhumtsev
mesh_terms: D000465:Algorithms; D016880:Anisotropy; D057005:Bioengineering / Q000379:methods* / Q000639:trends; D019295:Computational Biology / Q000379:methods* / Q000639:trends; D018360:Crystallography, X-Ray; D046911:Macromolecular Substances / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D016011:Normal Distribution; D012997:Solvents; D013997:Time Factors; D014961:X-Ray Diffraction / Q000379:methods / Q000639:trends
chemical_list: D046911:Macromolecular Substances; D012997:Solvents
keywords: PHENIX; anisotropy; bulk solvent; scaling; structure refinement