title: Clustering procedures for the optimal selection of data sets from multiple crystals in macromolecular crystallography.
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 µm 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.affiliation: Membrane Protein Laboratory, Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, England.
authors.forename: James
authors.initials: J
authors.lastname: Foadi
authors.forename: Pierre
authors.initials: P
authors.lastname: Aller
authors.forename: Yilmaz
authors.initials: Y
authors.lastname: Alguel
authors.forename: Alex
authors.initials: A
authors.lastname: Cameron
authors.forename: Danny
authors.initials: D
authors.lastname: Axford
authors.forename: Robin L
authors.initials: RL
authors.lastname: Owen
authors.forename: Wes
authors.initials: W
authors.lastname: Armour
authors.forename: David G
authors.initials: DG
authors.lastname: Waterman
authors.forename: So
authors.initials: S
authors.lastname: Iwata
authors.forename: Gwyndaf
authors.initials: G
authors.lastname: Evans
mesh_terms: D016000:Cluster Analysis; D018360:Crystallography, X-Ray / Q000379:methods*; D007328:Insulin / Q000737:chemistry; D008565:Membrane Proteins / Q000737:chemistry; D008958:Models, Molecular; D009113:Muramidase; D010940:Plant Proteins / Q000737:chemistry; D012984:Software; D017356:Synchrotrons; D013696:Temperature
chemical_list: D007328:Insulin; D008565:Membrane Proteins; D010940:Plant Proteins; C003427:thaumatin protein, plant; D009113:Muramidase
keywords: BLEND; clustering; merging; multi-crystal data sets; multiple crystals; scaling
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