Automatic indexing of rotation diffraction patterns

Kabsch, Wolfgang

doi:10.1107/S0021889887009737

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Automatic indexing of rotation diffraction patterns

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Kabsch, Wolfgang
Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society;
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

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http://journals.iucr.org/j/issues/1988/01/00/wi0022/wi0022.pdf
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Kabsch, W. (1988). Automatic indexing of rotation diffraction patterns. Journal of Applied Crystallography, 21, 67-71. doi:10.1107/S0021889887009737.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-AE25-E

Abstract

A method is described which assigns indices to a set of single-crystal reflections recorded by the rotation-oscillation technique using a fixed X-ray wavelength. It is assumed that the space group and approximate unit-cell parameters are known. The unknown crystal orientation is determined directly from the observed diffraction pattern of one or several oscillation data records. A local indexing procedure is described which tolerates large initial errors in the parameters controlling the diffraction pattern. These parameters are refined subsequently, thereby satisfying the constraints imposed by the space-group symmetry.