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Title: Clustering procedures for the optimal selection of data sets from multiple crystals in macromolecular crystallography

A systematic approach to the scaling and merging of data from multiple crystals in macromolecular crystallography is introduced and explained. The availability of intense microbeam macromolecular crystallography beamlines at third-generation synchrotron sources has enabled data collection and structure solution from microcrystals of <10 ┬Ám in size. The increased likelihood of severe radiation damage where microcrystals or particularly sensitive crystals are used forces crystallographers to acquire large numbers of data sets from many crystals of the same protein structure. The associated analysis and merging of multi-crystal data is currently a manual and time-consuming step. Here, a computer program, BLEND, that has been written to assist with and automate many of the steps in this process is described. It is demonstrated how BLEND has successfully been used in the solution of a novel membrane protein.
Authors:
 [1] ;  [2] ;  [1] ; ;  [3] ; ;  [1] ;  [4] ;  [5] ;  [1] ;  [2] ;  [1]
  1. Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE (United Kingdom)
  2. (United Kingdom)
  3. Imperial College, London SW7 2AZ (United Kingdom)
  4. Oxford e-Research Centre (OeRC), Keble Road, Oxford OX1 3QG (United Kingdom)
  5. Research Complex at Harwell (RCaH), Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0FA (United Kingdom)
Publication Date:
OSTI Identifier:
22347820
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography; Journal Volume: 69; Journal Issue: Pt 8; Other Information: PMCID: PMC3727331; PMID: 23897484; PUBLISHER-ID: dz5278; OAI: oai:pubmedcentral.nih.gov:3727331; Copyright (c) Foadi et al. 2013; 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; COMPUTER CODES; CRYSTALS; MATHEMATICAL SOLUTIONS; PROTEIN STRUCTURE; SCALING; SOLUTIONS