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

A set of quantitative techniques is suggested for assessing SAXS data quality. These are applied in the form of a script, SAXStats, to a test set of 27 proteins, showing that these techniques are more sensitive than manual assessment of data quality. 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 ismore » needed to enable the accurate and unbiased assessment of SAXS data quality.« less
Authors:
 [1] ;  [1] ;  [2] ; ; ; ;  [3] ;  [1] ;  [2]
  1. Hauptman–Woodward Medical Research Institute, 700 Ellicott Street, Buffalo, NY 14203 (United States)
  2. (United States)
  3. Stanford Synchrotron Radiation Lightsource, 2575 Sand Hill Road, MS69, Menlo Park, CA 94025 (United States)
Publication Date:
OSTI Identifier:
22347737
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography; Journal Volume: 71; Journal Issue: Pt 1; Other Information: PMCID: PMC4304685; PMID: 25615859; PUBLISHER-ID: mn5059; OAI: oai:pubmedcentral.nih.gov:4304685; Copyright (c) Grant et al. 2015; This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
Denmark
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALGORITHMS; CHARGES; CRYSTALLOGRAPHY; CRYSTALS; EVALUATION; INTERACTIONS; NUCLEAR MAGNETIC RESONANCE; PROTEINS; RESOLUTION; SCATTERING; SENSITIVITY; SPECTROSCOPY; SYNCHROTRONS; X-RAY SOURCES