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 in order to serve as a standard benchmark and reference point for the ongoing development of new methods and new approaches to solving this problem. Of the 100 short wedges of data only the first 71 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 wedges required to solve the structure without cheating is proposed as a metric for the efficacy and efficiency of a given multi-crystal automation pipeline.\n\nSynopsisA synthetic dataset demonstrating the challenges of combining multiple data sets with indexing ambiguity in the context of heavy radiation damage in multi-crystal macromolecular crystallography was generated and described, and the problems encountered using contemporary data processing programs were summarized.