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Title: Challenge data set for macromolecular multi-microcrystallography

A synthetic data set demonstrating a particularly challenging case of indexing ambiguity in the context of radiation damage was generated. This set shall serve as a standard benchmark and reference point for the ongoing development of new methods and new approaches to robust structure solution when single-crystal methods are insufficient. Of the 100 short wedges of data, only the first 36 are currently necessary to solve the structure by `cheating', or using the correct reference structure as a guide. The total wall-clock time and number of crystals required to solve the structure without cheating is proposed as a metric for the efficacy and efficiency of a given multi-crystal automation pipeline.
Authors:
 [1]
  1. Univ. of California, San Francisco, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Grant/Contract Number:
R01GM124149; P30 GM124169; P41 GM103393; MR-15-328599; 1625906; AC02-05CH11231; AC02-76SF00515; DBI-1625906
Type:
Accepted Manuscript
Journal Name:
Acta Crystallographica. Section D. Structural Biology
Additional Journal Information:
Journal Volume: 75; Journal Issue: 2; Journal ID: ISSN 2059-7983
Publisher:
IUCr
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; protein; simulation; phasing; multi-microcrystallography; radiation damage
OSTI Identifier:
1507026

Holton, James M. Challenge data set for macromolecular multi-microcrystallography. United States: N. p., Web. doi:10.1107/s2059798319001426.
Holton, James M. Challenge data set for macromolecular multi-microcrystallography. United States. doi:10.1107/s2059798319001426.
Holton, James M. 2019. "Challenge data set for macromolecular multi-microcrystallography". United States. doi:10.1107/s2059798319001426. https://www.osti.gov/servlets/purl/1507026.
@article{osti_1507026,
title = {Challenge data set for macromolecular multi-microcrystallography},
author = {Holton, James M.},
abstractNote = {A synthetic data set demonstrating a particularly challenging case of indexing ambiguity in the context of radiation damage was generated. This set shall serve as a standard benchmark and reference point for the ongoing development of new methods and new approaches to robust structure solution when single-crystal methods are insufficient. Of the 100 short wedges of data, only the first 36 are currently necessary to solve the structure by `cheating', or using the correct reference structure as a guide. The total wall-clock time and number of crystals required to solve the structure without cheating is proposed as a metric for the efficacy and efficiency of a given multi-crystal automation pipeline.},
doi = {10.1107/s2059798319001426},
journal = {Acta Crystallographica. Section D. Structural Biology},
number = 2,
volume = 75,
place = {United States},
year = {2019},
month = {2}
}

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