Journal
IUCRJ
Volume 6, Issue -, Pages 72-84Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052252518014951
Keywords
serial crystallography; X-ray free-electron lasers; XFEL; electron diffraction; diffract-then-destroy; dynamical studies; auto-indexing algorithms; Bragg peaks
Funding
- STC Program of the National Science Foundation through BioXFEL [1231306]
- ABI Innovation: New Algorithms for Biological X-ray Free Electron Laser Data under NSF [1565180]
- National Natural Science Foundation of China [11575021, U1530401, U1430237]
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]
- Div Of Biological Infrastructure
- Direct For Biological Sciences [1565180] Funding Source: National Science Foundation
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SPIND (sparse-pattern indexing) is an auto-indexing algorithm for sparse snapshot diffraction patterns ('stills') that requires the positions of only five Bragg peaks in a single pattern, when provided with unit-cell parameters. The capability of SPIND is demonstrated for the orientation determination of sparse diffraction patterns using simulated data from microcrystals of a small inorganic molecule containing three iodines, 5-amino-2,4,6-triiodoisophthalic acid mono-hydrate (I3C) [Beck & Sheldrick (2008), Acta Cryst. E64, o1286], which is challenging for commonly used indexing algorithms. SPIND, integrated with CrystFEL [White et al. (2012), J. Appl. Cryst. 45, 335-341], is then shown to improve the indexing rate and quality of merged serial femtosecond crystallography data from two membrane proteins, the human delta-opioid receptor in complex with a bi-functional peptide ligand DIPP-NH2 and the NTQ chloride-pumping rhodopsin (CIR). The study demonstrates the suitability of SPIND for indexing sparse inorganic crystal data with smaller unit cells, and for improving the quality of serial femtosecond protein crystallography data, significantly reducing the amount of sample and beam time required by making better use of limited data sets.
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