pinkIndexer – a universal indexer for pink‐beam X‐ray and electron diffraction snapshots
Gevorkov, Yaroslav
Barty, Anton
Brehm, Wolfgang
White, Thomas A.
Tolstikova, Aleksandra
Wiedorn, Max O.
Meents, Alke
Grigat, Rolf-Rainer
Chapman, Henry N.
Yefanov, Oleksandr
DOI: https://doi.org/10.1107/S2053273319015559
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/8535
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/8535
Gevorkov, Yaroslav; Barty, Anton; Brehm, Wolfgang; White, Thomas A.; Tolstikova, Aleksandra; Wiedorn, Max O.; Meents, Alke; Grigat, Rolf-Rainer; Chapman, Henry N.; Yefanov, Oleksandr, 2020: pinkIndexer – a universal indexer for pink‐beam X‐ray and electron diffraction snapshots. In: Acta Crystallographica Section A, Band 76, 2: 121 - 131, DOI: 10.1107/S2053273319015559.
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A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink‐beam X‐ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit‐cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink‐beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi‐monochromatic X‐rays and with electrons the algorithm indexed more patterns than other programs tested. pinkIndexer, an algorithm developed for indexing of snapshot diffraction patterns recorded with pink‐beam X‐rays, monochromatic X‐rays and electrons, is described and its use evaluated.
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