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Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in

DOI: 10.1107/S1600576714022730 DOI Help

Authors: Sudhir Babu Pothineni (Argonne National Laboratory) , Nagarajan Venugopalan (Argonne National Laboratory) , Craig M. Ogata (Argonne National Laboratory) , Mark C. Hilgart (Argonne National Laboratory) , Sergey Stepanov (Argonne National Laboratory) , Ruslan Sanishvili (Argonne National Laboratory) , Michael Becker (Argonne National Laboratory) , Graeme Winter (Diamond Light Source) , Nicholas K. Sauter (Lawrence Berkeley National Laboratory) , Janet L. Smith (University of Michigan) , Robert F. Fischetti (Argonne National Laboratory)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Applied Crystallography , VOL 47 , PAGES 1992 - 1999

State: Published (Approved)
Published: December 2014

Open Access Open Access

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 software JBluIce. Both tasks employ wrapper scripts around existing crystallographic software. JBluIce executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The JBluIce 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 JBluIce 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 JBluIce 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 JBluIce.

Journal Keywords: automated data processing; multi-crystal data collection strategies; X-ray crystallography; Grid Engine.

Subject Areas: Biology and Bio-materials

Technical Areas: Data acquisition

Added On: 02/02/2016 15:15

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