Journal Article

PUBDB-2020-00124

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png pinkIndexer – a universal indexer for pink-beam X-ray and electron diffraction snapshots

Gevorkov, Y. (Corresponding author)CFEL*DESY* ; Barty, A.CFEL*DESY* ; Brehm, W.CFEL*DESY* ; White, T. A.CFEL*DESY* ; Tolstikova, A.CFEL*DESY* ; Wiedorn, M. O.CFEL*XFEL.EU* ; Meents, A.CFEL*DESY* ; Grigat, R.-R. ; Chapman, H. N.CFEL*DESY* ; Yefanov, O.CFEL*DESY*

2020
Blackwell Oxford [u.a.]

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Please use a persistent id in citations: doi:10.1107/S2053273319015559  doi:10.3204/PUBDB-2020-00124

Abstract: 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.

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Contributing Institute(s):

1. FS-CFEL-1 (Group Leader: Henry Chapman) (CFEL-I)
2. CFEL-Coherent X-Ray Imaging (FS-CFEL-1)

Research Program(s):

1. 6215 - Soft Matter, Health and Life Sciences (POF3-621) (POF3-621)
2. DFG project 390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
3. DFG project 194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) (194651731)
4. AXSIS - Frontiers in Attosecond X-ray Science: Imaging and Spectroscopy (609920) (609920)
5. X-probe - Advanced XFEL and Synchrotron based Probes of Protein Structure and Dynamics (637295) (637295)

Experiment(s):

1. Experiments at CFEL

Appears in the scientific report 2020

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Database coverage:
; ; ; ; Clarivate Analytics Master Journal List ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; IF >= 5 ; JCR ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; Nationallizenz ; PubMed Central ; PubMed Central ; SCOPUS ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Science Citation Index Expanded ; Web of Science Core Collection ; Web of Science Core Collection

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