Details

Autor(en) / Beteiligte

• 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.

Titel

Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system

Ist Teil von

• Journal of applied crystallography, 2014-12, Vol.47 (6), p.1992-1999

Ort / Verlag

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

Erscheinungsjahr

2014

Quelle

Wiley-Blackwell Journals

Beschreibungen/Notizen

• 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.