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

Journal Article · · Journal of Applied Crystallography (Online)
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  1. Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Diamond Light Source, Oxfordshire (United Kingdom)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Univ. of Michigan, Ann Arbor, MI (United States). Life Sciences Inst. and Dept. of Biological Chemistry.
+ Show Author Affiliations

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.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1212769
Journal Information:
Journal of Applied Crystallography (Online), Vol. 47, Issue 6; ISSN 1600-5767
Publisher:
International Union of CrystallographyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science

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Cited By (4)

Crystal structure of human PLD1 provides insight into activation by PI(4,5)P2 and RhoA journal March 2020
In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures journal January 2016
DA+ data acquisition and analysis software at the Swiss Light Source macromolecular crystallography beamlines journal January 2018
High-throughput in situ X-ray screening of and data collection from protein crystals at room temperature and under cryogenic conditions journal January 2018

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
97 MATHEMATICS AND COMPUTING
automated data processing
multi-crystal data collection strategies
X-ray crystallography
Grid Engine