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Title: Best practices for high data-rate macromolecular crystallography (HDRMX)

Journal Article · · Structural Dynamics
DOI: https://doi.org/10.1063/1.5128498 · OSTI ID:1607978
ORCiD logo [1]; ORCiD logo [2];  [1];  [1];  [3];  [4]; ORCiD logo [1]; ORCiD logo [5];  [3];  [5]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States)
  2. Ronin Inst. for Independent Scholarship, Kirkland, WA (United States)
  3. Stony Brook Univ., NY (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  5. Mount Sinai High School, Mt Sinai, NY (United States)
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In macromolecular crystallography, higher flux, smaller beams, and faster detectors open the door to experiments with very large numbers of very small samples that can reveal polymorphs and dynamics but require re-engineering of approaches to the clustering of images both at synchrotrons and XFELs (X-ray free electron lasers). The need for the management of orders of magnitude more images and limitations of file systems favor a transition from simple one-file-per-image systems such as CBF to image container systems such as HDF5. This further increases the load on computers and networks and requires a re-examination of the presentation of metadata. In this paper, we discuss three important components of this problem—improved approaches to the clustering of images to better support experiments on polymorphs and dynamics, recent and upcoming changes in metadata for Eiger images, and software to rapidly validate images in the revised Eiger format.

Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER); National Institutes of Health (NIH); USDOE
Grant/Contract Number:
SC0012704; AC02-98CH10886; P41RR012408; P41GM103473; P41GM111244; R01GM117126; P30GM133893; R21GM129570
OSTI ID:
1607978
Alternate ID(s):
OSTI ID: 1581838
Report Number(s):
BNL-213788-2020-JAAM
Journal Information:
Structural Dynamics, Vol. 7, Issue 1; ISSN 2329-7778
Publisher:
American Crystallographic Association/AIPCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

References (25)

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