title: The accurate assessment of small-angle X-ray scattering data.
abstract: 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. The 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.
authors.affiliation: Hauptman-Woodward Medical Research Institute, 700 Ellicott Street, Buffalo, NY 14203, USA.
authors.forename: Thomas D
authors.initials: TD
authors.lastname: Grant
authors.affiliation: Hauptman-Woodward Medical Research Institute, 700 Ellicott Street, Buffalo, NY 14203, USA.
authors.forename: Joseph R
authors.initials: JR
authors.lastname: Luft
authors.affiliation: Stanford Synchrotron Radiation Lightsource, 2575 Sand Hill Road, MS69, Menlo Park, CA 94025, USA.
authors.forename: Lester G
authors.initials: LG
authors.lastname: Carter
authors.affiliation: Stanford Synchrotron Radiation Lightsource, 2575 Sand Hill Road, MS69, Menlo Park, CA 94025, USA.
authors.forename: Tsutomu
authors.initials: T
authors.lastname: Matsui
authors.affiliation: Stanford Synchrotron Radiation Lightsource, 2575 Sand Hill Road, MS69, Menlo Park, CA 94025, USA.
authors.forename: Thomas M
authors.initials: TM
authors.lastname: Weiss
authors.affiliation: Stanford Synchrotron Radiation Lightsource, 2575 Sand Hill Road, MS69, Menlo Park, CA 94025, USA.
authors.forename: Anne
authors.initials: A
authors.lastname: Martel
authors.affiliation: Hauptman-Woodward Medical Research Institute, 700 Ellicott Street, Buffalo, NY 14203, USA.
authors.forename: Edward H
authors.initials: EH
authors.lastname: Snell
mesh_terms: D018360:Crystallography, X-Ray; D019906:Nuclear Magnetic Resonance, Biomolecular; D011506:Proteins / Q000737:chemistry; D053838:Scattering, Small Angle
chemical_list: D011506:Proteins
keywords: SAXS data quality; SAXStats