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Determination of Patterson group symmetry from sparse multi-crystal data sets in the presence of an indexing ambiguity

DOI: 10.1107/S2059798318002978 DOI Help

Authors: Richard J. Gildea (Diamond Light Source) , Graeme Winter (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Structural Biology , VOL 74

State: Published (Approved)
Published: May 2018

Open Access Open Access

Abstract: Combining X-ray diffraction data from multiple samples requires determination of the symmetry and resolution of any indexing ambiguity. For the partial data sets typical of in situ room-temperature experiments, determination of the correct symmetry is often not straightforward. The potential for indexing ambiguity in polar space groups is also an issue, although methods to resolve this are available if the true symmetry is known. Here, a method is presented to simultaneously resolve the determination of the Patterson symmetry and the indexing ambiguity for partial data sets.

Journal Keywords: Patterson group symmetry; partial data sets; indexing ambiguity

Subject Areas: Technique Development

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