title: Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing inJBluIcebeamline control system.
abstract: The calculation of single- and multi-crystal data collection strategies and a data processing pipeline have been tightly integrated into the macromolecular crystallographic data acquisition and beamline control softwareJBluIce. Both tasks employ wrapper scripts around existing crystallographic software.JBluIceexecutes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. TheJBluIcesingle-crystal data collection strategy feature uses a choice of strategy programs to help users rank sample crystals and collect data. The strategy results can be conveniently exported to a data collection run. TheJBluIcemulti-crystal strategy feature calculates a collection strategy to optimize coverage of reciprocal space in cases where incomplete data are available from previous samples. TheJBluIcedata processing runs simultaneously with data collection using a choice of data reduction wrappers for integration and scaling of newly collected data, with an option for merging with pre-existing data. Data are processed separately if collected from multiple sites on a crystal or from multiple crystals, then scaled and merged. Results from all strategy and processing calculations are displayed in relevant tabs ofJBluIce.
authors.affiliation: GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
authors.forename: Sudhir Babu
authors.initials: SB
authors.lastname: Pothineni
authors.affiliation: GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
authors.forename: Nagarajan
authors.initials: N
authors.lastname: Venugopalan
authors.affiliation: GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
authors.forename: Craig M
authors.initials: CM
authors.lastname: Ogata
authors.affiliation: GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
authors.forename: Mark C
authors.initials: MC
authors.lastname: Hilgart
authors.affiliation: GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
authors.forename: Sergey
authors.initials: S
authors.lastname: Stepanov
authors.affiliation: GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
authors.forename: Ruslan
authors.initials: R
authors.lastname: Sanishvili
authors.affiliation: GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
authors.forename: Michael
authors.initials: M
authors.lastname: Becker
authors.affiliation: Diamond Light Source , Oxfordshire OX11 0QX, UK.
authors.forename: Graeme
authors.initials: G
authors.lastname: Winter
authors.affiliation: Lawrence Berkeley National Laboratory , One Cyclotron Road, Berkeley, CA 94720, USA.
authors.forename: Nicholas K
authors.initials: NK
authors.lastname: Sauter
authors.affiliation: Life Sciences Institute and Department of Biological Chemistry, University of Michigan , Ann Arbor, MI 48109, USA.
authors.forename: Janet L
authors.initials: JL
authors.lastname: Smith
authors.affiliation: GM/CA@APS, Argonne National Laboratory , 9700 South Cass Avenue, Lemont, IL 60439, USA.
authors.forename: Robert F
authors.initials: RF
authors.lastname: Fischetti
keywords: Grid Engine; X-ray crystallography; automated data processing; multi-crystal data collection strategies