Asymmetry in serial femtosecond crystallography data

Sharma, Amit; Johansson, Linda; Dunevall, Elin; Wahlgren, Weixiao Y.; Neutze, Richard; Katona, Gergely

doi:10.1107/s2053273316018696

Asymmetry in serial femtosecond crystallography data

Journal Article · Sun Jan 29 23:00:00 EST 2017 · Acta Crystallographica. Section A, Foundations and Advances (Online)

DOI:https://doi.org/10.1107/s2053273316018696· OSTI ID:1625836

Sharma, Amit ^[1]; Johansson, Linda ^[2]; Dunevall, Elin ^[3]; Wahlgren, Weixiao Y. ^[3]; Neutze, Richard ^[3]; ^[3]

Univ. of Gothenburg (Sweden). Dept. of Chemistry and Molecular Biology; DOE/OSTI
Univ. of Gothenburg (Sweden). Dept. of Chemistry and Molecular Biology; Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry, Bridge Inst.
Univ. of Gothenburg (Sweden). Dept. of Chemistry and Molecular Biology

Serial crystallography is an increasingly important approach to protein crystallography that exploits both X-ray free-electron laser (XFEL) and synchrotron radiation. Serial crystallography recovers complete X-ray diffraction data by processing and merging diffraction images from thousands of randomly oriented non-uniform microcrystals, of which all observations are partial Bragg reflections. Random fluctuations in the XFEL pulse energy spectrum, variations in the size and shape of microcrystals, integrating over millions of weak partial observations and instabilities in the XFEL beam position lead to new types of experimental errors. The quality of Bragg intensity estimates deriving from serial crystallography is therefore contingent upon assumptions made while modeling these data. Here it is observed that serial femtosecond crystallography (SFX) Bragg reflections do not follow a unimodal Gaussian distribution and it is recommended that an idealized assumption of single Gaussian peak profiles be relaxed to incorporate apparent asymmetries when processing SFX data. The phenomenon is illustrated by re-analyzing data collected from microcrystals of theBlastochloris viridisphotosynthetic reaction center and comparing these intensity observations with conventional synchrotron data. The results show that skewness in the SFX observations captures the essence of the Wilson plot and an empirical treatment is suggested that can help to separate the diffraction Bragg intensity from the background.

View Accepted Manuscript (DOE)

Research Organization:: Stanford Linear Accelerator Center (SLAC), CA (United States). Linac Coherent Light Source (LCLS)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1625836

Journal Information:: Acta Crystallographica. Section A, Foundations and Advances (Online), Journal Name: Acta Crystallographica. Section A, Foundations and Advances (Online) Journal Issue: 2 Vol. 73; ISSN 2053-2733; ISSN ACSAD7

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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ex-Gaussian distribution
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Asymmetry in serial femtosecond crystallography data

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