Journal Article

PUBDB-2019-03156

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png XGANDALF – extended gradient descent algorithm for lattice finding

Gevorkov, Y. (Corresponding author)CFEL*DESY* ; Yefanov, O.CFEL*EMBL*DESY* ; Barty, A.CFEL*DESY* ; White, T. A.CFEL*DESY* ; Mariani, V.CFEL*DESY* ; Brehm, W.CFEL*DESY* ; Tolstikova, A.CFEL*DESY* ; Grigat, R.-R. ; Chapman, H. N.CFEL*DESY*

2019
Blackwell Oxford [u.a.]

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Please use a persistent id in citations: doi:10.1107/S2053273319010593  doi:10.3204/PUBDB-2019-03156

Abstract: Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each crystal. A novel automatic indexing algorithm is presented, which in tests usually gives significantly higher indexing rates than alternative programs currently available for this task. The algorithm does not require prior knowledge of the lattice parameters but can make use of that information if provided, and also allows indexing of diffraction patterns generated by several crystals in the beam. Cases with a small number of Bragg spots per pattern appear to particularly benefit from the new approach. The algorithm has been implemented and optimized for fast execution, making it suitable for real-time feedback during serial crystallography experiments. It is implemented in an open-source C++ library and distributed under the LGPLv3 licence. An interface to it has been added to the CrystFEL software suite.

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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. X-probe - Advanced XFEL and Synchrotron based Probes of Protein Structure and Dynamics (637295) (637295)
3. Leibniz Preis - Leibiz Programm 2015: Prof. Dr. Henry N. Chapman (DFG-Leibniz-2015-Chapman) (DFG-Leibniz-2015-Chapman)
4. DFG project 390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
5. DFG project 194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) (194651731)

Experiment(s):

1. Experiments at CFEL

Appears in the scientific report 2019

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

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