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.

Keywords

Fourier transformPhase (matter)Function (biology)Computer scienceMaterials scienceAlgorithmMathematicsChemistryMathematical analysisBiology

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Publication Info

Year
1994
Type
article
Volume
50
Issue
2
Pages
210-220
Citations
153
Access
Closed

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Charles M. Weeks, George T. DeTitta, H. Hauptman et al. (1994). Structure solution by minimal-function phase refinement and Fourier filtering. II. Implementation and applications. Acta Crystallographica Section A Foundations of Crystallography , 50 (2) , 210-220. https://doi.org/10.1107/s0108767393008992

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DOI
10.1107/s0108767393008992