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

DOI: 10.1107/S0907444913012274 DOI Help
PMID: 23897484 PMID Help

Authors: James Foadi (Diamond Light Source) , Pierre Aller (Diamond Light Source) , Yilmaz Alguel (Imperial College MSF) , Alex Cameron (Imperial College London) , Danny Axford (Diamond Light Source) , Robin Owen (Diamond Light Source) , Wes Armour (Diamond Light Source) , David Waterman (Diamond Light Source) , So Iwata (Diamond Light Source) , Gwyndaf Evans (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section D Biological Crystallography , VOL 69 , PAGES 1617 - 1632

State: Published (Approved)
Published: July 2013

Open Access Open Access

Abstract: 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.

Journal Keywords: Computer Codes; Crystals; Mathematical Solutions; Protein Structure; Scaling; Solutions

Subject Areas: Biology and Bio-materials, Technique Development

Diamond Offline Facilities: Membrane Protein Laboratory (MPL)
Instruments: I02-Macromolecular Crystallography , I03-Macromolecular Crystallography , I04-1-Macromolecular Crystallography (fixed wavelength) , I04-Macromolecular Crystallography , I24-Microfocus Macromolecular Crystallography