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Challenge data set for macromolecular multi-microcrystallography.

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.

SUBMITTER: Holton JM

PROVIDER: S-EPMC6400260 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

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Challenge data set for macromolecular multi-microcrystallography.

Holton James M JM

Acta crystallographica. Section D, Structural biology 20190206 Pt 2

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 ...[more]

PMID: 30821701

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