The accurate assessment of small-angle X-ray scattering data

Grant, Thomas D.; Luft, Joseph R.; Carter, Lester G.; Matsui, Tsutomu; Weiss, Thomas M.; Martel, Anne; Snell, Edward H.

doi:10.1107/S1399004714010876

Title: The accurate assessment of small-angle X-ray scattering data

Journal Article · Fri Jan 23 00:00:00 EST 2015 · Acta Crystallographica. Section D: Biological Crystallography (Online)

DOI:https://doi.org/10.1107/S1399004714010876· OSTI ID:1221791

Grant, Thomas D. ^[1]; Luft, Joseph R. ^[2]; Carter, Lester G. ^[3]; Matsui, Tsutomu ^[3]; Weiss, Thomas M. ^[3]; Martel, Anne ^[3]; Snell, Edward H. ^[2]

Hauptman-Woodward Medical Research Inst. (HWI), Buffalo, NY (United States)
Hauptman-Woodward Medical Research Inst. (HWI), Buffalo, NY (United States); SUNY Buffalo, Buffalo, NY (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL).

Small-angle X-ray scattering (SAXS) has grown in popularity in recent times with the advent of bright synchrotron X-ray sources, powerful computational resources and algorithms enabling the calculation of increasingly complex models. However, the lack of standardized data-quality metrics presents difficulties for the growing user community in accurately assessing the quality of experimental SAXS data. Here, a series of metrics to quantitatively describe SAXS data in an objective manner using statistical evaluations are defined. These metrics are applied to identify the effects of radiation damage, concentration dependence and interparticle interactions on SAXS data from a set of 27 previously described targets for which high-resolution structures have been determined via X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy. Studies show that these metrics are sufficient to characterize SAXS data quality on a small sample set with statistical rigor and sensitivity similar to or better than manual analysis. The development of data-quality analysis strategies such as these initial efforts is needed to enable the accurate and unbiased assessment of SAXS data quality.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC03-76SF00515

OSTI ID:: 1221791

Journal Information:: Acta Crystallographica. Section D: Biological Crystallography (Online), Vol. 71, Issue 1; ISSN 1399-0047

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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References (27)

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Structural and functional delineation of aerobactin biosynthesis in hypervirulent Klebsiella pneumoniae Bailey, Daniel C.; Alexander, Evan; Rice, Matthew R. Journal of Biological Chemistry, Vol. 293, Issue 20 https://doi.org/10.1074/jbc.ra118.002798	journal	April 2018
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