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Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants
Abstract
An algorithm has been developed for the automatic interpretation of a given set of observed reciprocal-lattice points. It extracts a reduced cell and assigns indices to each reflection by a graph-theoretical implementation of the local indexing method. All possible symmetries of the observed lattice compatible with the metric of the reduced cell are recognized and reported, together with the unit-cell constants and the linear index transformation relating the conventional to the reduced cell. This algorithm has been incorporated into the program XDS [Kabsch (1988). J. Appl. Cryst. 21, 916–924], which is now able to process single-crystal area-detector data without prior knowledge of the symmetry and the unit-cell constants.
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Citations
Cited by
Kabsch, W. (2010) · Acta Crystallographica Section D Biological Crystallography · doi:10.1107/s0907444909047337 · Cited by 16,463
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Metadata
- Authors
- Kabsch, W.
- Venue
- Journal of Applied Crystallography
- Published
- 1993-12-01
- Volume
- 26
- Issue
- 6
- Pages
- 795-800
- ISSN
- 0021-8898 (ISSN-L)
- OpenAlex
- W2000840258
- Cited by
- 3,578
- References
- 0
- FWCI
- 17.05
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kabsch, W. (1993). Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants. Journal of Applied Crystallography. https://doi.org/10.1107/s0021889893005588
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