title: MeshAndCollect: an automated multi-crystal data-collection workflow for synchrotron macromolecular crystallography beamlines.
abstract: Here, an automated procedure is described to identify the positions of many cryocooled crystals mounted on the same sample holder, to rapidly predict and rank their relative diffraction strengths and to collect partial X-ray diffraction data sets from as many of the crystals as desired. Subsequent hierarchical cluster analysis then allows the best combination of partial data sets, optimizing the quality of the final data set obtained. The results of applying the method developed to various systems and scenarios including the compilation of a complete data set from tiny crystals of the membrane protein bacteriorhodopsin and the collection of data sets for successful structure determination using the single-wavelength anomalous dispersion technique are also presented.
authors.affiliation: Structural Biology Group, European Synchrotron Radiation Facility, CS 40220, 38043 Grenoble, France.
authors.forename: Ulrich
authors.initials: U
authors.lastname: Zander
authors.affiliation: European Molecular Biology Laboratory, Hamburg Outstation, Notkestrasse 85, 22607 Hamburg, Germany.
authors.forename: Gleb
authors.initials: G
authors.lastname: Bourenkov
authors.affiliation: Structural Biology Group, European Synchrotron Radiation Facility, CS 40220, 38043 Grenoble, France.
authors.forename: Alexander N
authors.initials: AN
authors.lastname: Popov
authors.affiliation: Structural Biology Group, European Synchrotron Radiation Facility, CS 40220, 38043 Grenoble, France.
authors.forename: Daniele
authors.initials: D
authors.lastname: de Sanctis
authors.affiliation: Structural Biology Group, European Synchrotron Radiation Facility, CS 40220, 38043 Grenoble, France.
authors.forename: Olof
authors.initials: O
authors.lastname: Svensson
authors.affiliation: European Molecular Biology Laboratory, Grenoble Outstation, 71 Avenue des Martyrs, CS 90181, 38042 Grenoble, France.
authors.forename: Andrew A
authors.initials: AA
authors.lastname: McCarthy
authors.affiliation: Université Grenoble Alpes, IBS, 38044 Grenoble, France.
authors.forename: Ekaterina
authors.initials: E
authors.lastname: Round
authors.affiliation: Université Grenoble Alpes, IBS, 38044 Grenoble, France.
authors.forename: Valentin
authors.initials: V
authors.lastname: Gordeliy
authors.affiliation: Structural Biology Group, European Synchrotron Radiation Facility, CS 40220, 38043 Grenoble, France.
authors.forename: Christoph
authors.initials: C
authors.lastname: Mueller-Dieckmann
authors.affiliation: Structural Biology Group, European Synchrotron Radiation Facility, CS 40220, 38043 Grenoble, France.
authors.forename: Gordon A
authors.initials: GA
authors.lastname: Leonard
mesh_terms: D000818:Animals; D001407:Bacillus / Q000737:chemistry; D001436:Bacteriorhodopsins / Q000737:chemistry; D012831:Bombyx / Q000737:chemistry; D016000:Cluster Analysis; D003460:Crystallization / Q000379:methods; D018360:Crystallography, X-Ray / Q000379:methods*; D019617:Halobacterium salinarum / Q000737:chemistry; D019476:Insect Proteins / Q000737:chemistry; D008958:Models, Molecular; D009113:Muramidase / Q000737:chemistry; D010940:Plant Proteins / Q000737:chemistry; D010944:Plants / Q000737:chemistry; D011506:Proteins / Q000737:chemistry*; D017356:Synchrotrons; D013820:Thermolysin / Q000737:chemistry; D057188:Workflow
chemical_list: D019476:Insect Proteins; D010940:Plant Proteins; D011506:Proteins; D001436:Bacteriorhodopsins; C003427:thaumatin protein, plant; D009113:Muramidase; D013820:Thermolysin
keywords: hierarchical cluster analysis; macromolecular crystallography; multi-crystal data collection; synchrotron serial crystallography