Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in<i>JBluIce</i>beamline 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 software <i>JBluIce</i>. Both tasks employ wrapper scripts around existing crystallographic software. <i>JBluIce</i> executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The <i>JBluIce</i> 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 <i>JBluIce</i> 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 <i>JBluIce</i> 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 <i>JBluIce</i>.