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Challenge data set for macromolecular multi‐microcrystallography
Author(s) -
Holton James M.
Publication year - 2019
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 7.374
H-Index - 138
ISSN - 2059-7983
DOI - 10.1107/s2059798319001426
Subject(s) - context (archaeology) , benchmark (surveying) , computer science , set (abstract data type) , ambiguity , pipeline (software) , metric (unit) , search engine indexing , data mining , data set , algorithm , theoretical computer science , information retrieval , artificial intelligence , engineering , paleontology , operations management , geodesy , biology , programming language , geography
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.