Structure solution by minimal-function phase refinement and Fourier filtering. II. Implementation and applications.

C M Weeks; G T DeTitta; H A Hauptman; P Thuman; R Miller

doi:10.1107/s0108767393008992

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Structure solution by minimal-function phase refinement and Fourier filtering. II. Implementation and applications.

C M Weeks·G T DeTitta·H A Hauptman·P Thuman·R Miller

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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.

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Computers Crystallography, X-Ray Fourier Analysis Models, Chemical Models, Statistical Molecular Conformation Journal Article Research Support, U.S. Gov't, Non-P.H.S.Research Support, U.S. Gov't, P.H.S.

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C M Weeks, G T DeTitta, H A Hauptman, P Thuman, R Miller. 1994-03-01. Structure solution by minimal-function phase refinement and Fourier filtering. II. Implementation and applications.. https://doi.org/10.1107/s0108767393008992

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