Improved crystal orientation and physical properties from single-shot XFEL stills

Sauter, Nicholas K.; Hattne, Johan; Brewster, Aaron S.; Echols, Nathaniel; Zwart, Petrus H.; Adams, Paul D.

doi:10.1107/S1399004714024134

Title: Improved crystal orientation and physical properties from single-shot XFEL stills

Journal Article · Fri Nov 28 00:00:00 EST 2014 · Acta Crystallographica. Section D: Biological Crystallography (Online)

DOI:https://doi.org/10.1107/S1399004714024134· OSTI ID:1213563

Sauter, Nicholas K. ^[1]; Hattne, Johan ^[1]; Brewster, Aaron S. ^[1]; Echols, Nathaniel ^[1]; Zwart, Petrus H. ^[1]; Adams, Paul D. ^[1]

Lawrence Berkeley National Lab., CA (United States). Physical Biosciences Div.

X-ray diffraction patterns from still crystals are inherently difficult to process because the crystal orientation is not uniquely determined by measuring the Bragg spot positions. Only one of the three rotational degrees of freedom is directly coupled to spot positions; the other two rotations move Bragg spots in and out of the reflecting condition but do not change the direction of the diffracted rays. This hinders the ability to recover accurate structure factors from experiments that are dependent on single-shot exposures, such as femtosecond diffract-and-destroy protocols at X-ray free-electron lasers (XFELs). Here, additional methods are introduced to optimally model the diffraction. The best orientation is obtained by requiring, for the brightest observed spots, that each reciprocal-lattice point be placed into the exact reflecting condition implied by Bragg's law with a minimal rotation. This approach reduces the experimental uncertainties in noisy XFEL data, improving the crystallographic R factors and sharpening anomalous differences that are near the level of the noise.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1213563

Journal Information:: Acta Crystallographica. Section D: Biological Crystallography (Online), Vol. 70, Issue 12; ISSN 1399-0047

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 31 works

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