skip to main content

SciTech ConnectSciTech Connect

Title: Data Exploration Toolkit for serial diffraction experiments

This paper describes a set of tools allowing experimentalists insight into the variation present within large serial data sets. Ultrafast diffraction at X-ray free-electron lasers (XFELs) has the potential to yield new insights into important biological systems that produce radiation-sensitive crystals. An unavoidable feature of the ‘diffraction before destruction’ nature of these experiments is that images are obtained from many distinct crystals and/or different regions of the same crystal. Combined with other sources of XFEL shot-to-shot variation, this introduces significant heterogeneity into the diffraction data, complicating processing and interpretation. To enable researchers to get the most from their collected data, a toolkit is presented that provides insights into the quality of, and the variation present in, serial crystallography data sets. These tools operate on the unmerged, partial intensity integration results from many individual crystals, and can be used on two levels: firstly to guide the experimental strategy during data collection, and secondly to help users make informed choices during data processing.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ; ; ; ;  [1] ;  [2] ;  [1] ;  [2] ;  [2] ;  [3] ;  [1] ;  [2] ;  [2] ;  [2]
  1. Stanford University, (United States)
  2. (United States)
  3. Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)
  4. Janelia Research Campus, 19700 Helix Drive, Ashburn, VA 20147 (United States)
Publication Date:
OSTI Identifier:
22347712
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography; Journal Volume: 71; Journal Issue: Pt 2; Other Information: PMCID: PMC4321488; PMID: 25664746; PUBLISHER-ID: rr5088; OAI: oai:pubmedcentral.nih.gov:4321488; Copyright (c) Zeldin 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; CRYSTALLOGRAPHY; CRYSTALS; DIFFRACTION; ELECTRONS; IMAGES; POTENTIALS; VARIATIONS; YIELDS