New methods for indexing multi-lattice diffraction data

Journal Article · Wed Oct 01 00:00:00 EDT 2014 · Acta Crystallographica. Section D: Biological Crystallography

DOI:https://doi.org/10.1107/S1399004714017039· OSTI ID:22347757

Gildea, Richard J. ^[1]; Waterman, David G. ^[2]; Parkhurst, James M.; Axford, Danny ^[1]; Sutton, Geoff ^[3]; Stuart, David I. ^[1]; Sauter, Nicholas K. ^[4]; Evans, Gwyndaf; Winter, Graeme ^[1]

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1. Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE (United Kingdom)
2. STFC Rutherford Appleton Laboratory, Didcot OX11 0QX (United Kingdom)
3. University of Oxford, Oxford OX3 7BN (United Kingdom)
4. Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)

A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of data. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from microcrystals of ∼1 µm in size. A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform-based methods that is applicable when the unit-cell dimensions are known a priori. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from crystals of ∼1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data-quality indicators can be obtained through accurate identification and rejection of overlapping reflections prior to scaling.

• OSTI ID: 22347757
• Journal Information: Acta Crystallographica. Section D: Biological Crystallography, Vol. 70, Issue Pt 10; Other Information: PMCID: PMC4188007; PMID: 25286849; PUBLISHER-ID: kw5106; OAI: oai:pubmedcentral.nih.gov:4188007; Copyright (c) Gildea et al. 2014; This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0907-4449
• Country of Publication: Denmark
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL LATTICES
CRYSTALS
DIFFRACTION
REFLECTION
SCALING