New methods for indexing multi-lattice diffraction data

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Abstract

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 ∼1μm 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.

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Gildea, R. J., Waterman, D. G., Parkhurst, J. M., Axford, D., Sutton, G., Stuart, D. I., … Winter, G. (2014). New methods for indexing multi-lattice diffraction data. Acta Crystallographica Section D: Biological Crystallography, 70(10), 2652–2666. https://doi.org/10.1107/S1399004714017039

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