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DOE OSTI · 1617928

Challenge data set for macromolecular multi-microcrystallography

Holton, James M.
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Abstract

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.

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36 MATERIALS SCIENCEmulti-microcrystallographyphasingproteinradiation damagesimulation

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Holton, James M.. 2019-02-06. Challenge data set for macromolecular multi-microcrystallography. https://doi.org/10.1107/s2059798319001426

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36 MATERIALS SCIENCE↗