Tightly integrated single‐ and multi‐crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system. (1st December 2014)

• Record Type: Journal Article
• Authors: Pothineni, Sudhir Babu; Venugopalan, Nagarajan; Ogata, Craig M.; Hilgart, Mark C.; Stepanov, Sergey; Sanishvili, Ruslan; Becker, Michael; Winter, Graeme; Sauter, Nicholas K.; Smith, Janet L.; Fischetti, Robert F.
• Is Part Of: Journal of applied crystallography. Volume 47:Part 6(2014:Dec.)
• Page Start: 1992
• Page End: 1999
• Publication Date: 2014-12-01
• Subjects: Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576714022730
• Languages: English
• ISSNs: 0021-8898

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>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 software <italic>JBluIce</italic>. Both tasks employ wrapper scripts around existing crystallographic software. <italic>JBluIce</italic> executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The <italic>JBluIce</italic> single‐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. The <italic>JBluIce</italic> multi‐crystal strategy feature calculates a collection strategy to optimize coverage of reciprocal space in cases where incomplete data are available from previous samples. The <italic>JBluIce</italic> data 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 of <italic>JBluIce</italic>.</p> </abstract>