title: Structure solution by minimal-function phase refinement and Fourier filtering. II. Implementation and applications.
abstract: The minimal function, R(psi), has been used to provide the basis for a new computer-intensive direct-methods procedure that shows potential for providing fully automatic routine solutions for structures in the 200-400 atom range. This procedure, which has been called shake-and-bake, is an iterative process in which real-space filtering is alternated with phase refinement using a technique that reduces the value of R(psi). It has been successfully tested using experimental data for a dozen known structures ranging in size from 25 to 317 atoms and crystallizing in a variety of space groups. The details of this procedure, the parameters used and the results of these applications are described.
authors.affiliation: Medical Foundation of Buffalo, Inc., NY 14203.
authors.forename: C M
authors.initials: CM
authors.lastname: Weeks
authors.forename: G T
authors.initials: GT
authors.lastname: DeTitta
authors.forename: H A
authors.initials: HA
authors.lastname: Hauptman
authors.forename: P
authors.initials: P
authors.lastname: Thuman
authors.forename: R
authors.initials: R
authors.lastname: Miller
mesh_terms: D003201:Computers; D018360:Crystallography, X-Ray; D005583:Fourier Analysis; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation