Structure solution by minimal-function phase refinement and Fourier filtering. II. Implementation and applications.
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.
Weeks
C M
CM
Medical Foundation of Buffalo, Inc., NY 14203.
DeTitta
G T
GT
Hauptman
H A
HA
Thuman
P
P
Miller
R
R
D003201:Computers; D018360:Crystallography, X-Ray; D005583:Fourier Analysis; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation