Challenge data set for macromolecular multi-microcrystallography

Acta Crystallogr D Struct Biol. 2019 Feb 1;75(Pt 2):113-122. doi: 10.1107/S2059798319001426. Epub 2019 Feb 6.

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.

Keywords: multi-microcrystallography; phasing; protein; radiation damage; simulation.

MeSH terms

  • Algorithms
  • Animals
  • Computer Simulation
  • Connectin / chemistry*
  • Crystallography, X-Ray / methods*
  • Humans
  • Models, Chemical
  • Protein Conformation / radiation effects
  • Protein Domains / radiation effects
  • Proteins / chemistry

Substances

  • Connectin
  • Proteins