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Macromolecular phasing using diffraction from multiple crystal forms.

ABSTRACT: A phasing algorithm for macromolecular crystallography is proposed that utilizes diffraction data from multiple crystal forms - crystals of the same molecule with different unit-cell packings (different unit-cell parameters or space-group symmetries). The approach is based on the method of iterated projections, starting with no initial phase information. The practicality of the method is demonstrated by simulation using known structures that exist in multiple crystal forms, assuming some information on the molecular envelope and positional relationships between the molecules in the different unit cells. With incorporation of new or existing methods for determination of these parameters, the approach has potential as a method for ab initio phasing.

SUBMITTER: Metz M

PROVIDER: S-EPMC7842209 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Macromolecular phasing using diffraction from multiple crystal forms.

Metz Markus M Arnal Romain D RD Brehm Wolfgang W Chapman Henry N HN Morgan Andrew J AJ Millane Rick P RP

Acta crystallographica. Section A, Foundations and advances 20210105 Pt 1

A phasing algorithm for macromolecular crystallography is proposed that utilizes diffraction data from multiple crystal forms - crystals of the same molecule with different unit-cell packings (different unit-cell parameters or space-group symmetries). The approach is based on the method of iterated projections, starting with no initial phase information. The practicality of the method is demonstrated by simulation using known structures that exist in multiple crystal forms, assuming some informa ...[more]

PMID: 33399128

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