Published May 25, 2017 | Version 17 May 2022
Dataset Open

Serial Crystallography with Multi-stage Merging oi 1000's of Images

Authors/Creators

  • 1. Brookhaven National Laboratory
  • 2. High Energy Accelerator Research Organization (KEK)
  • 3. University of Bath
  • 4. Ronin Institute for Independent Scholarship

Description

In the associated paper we discuss the issues involved in improving the sensitivity of both approaches to clustering, using, as an example, 999  5 degree wedges from lysozyme in four iso-forms:

  NAG:  native with N-acetylglucosamine (NAG) soaked in,
  benzamadine: native with benzamadine soaked in,
  benzamadine plus NAG: native with both NAG and benzamadine soaked in.
  Native:  no ligands

Although the cell parameters are changed sufficiently to allow recognition of the NAG soak, it is difficult to filter the benzamadine soak simply on the basis of cell parameter changes, suggesting the desirability of switching from cell-based clustering to reflection-based clustering as early in the process as possible. 

The data is this dataset consists of a bzipped HKL structure factor tarball and a bzipped cluster data files from the four forms tarball.

Notes

Available as a preprint at https://www.biorxiv.org/content/10.1101/141770. Submited to Acta F. Work supported in part by US Dept.~of Energy, Office of Science, DE-AC02-98CH10886 and E-SC0012704} US NIH National Institute of General Medical Sciences, P41RR012408, P41GM103473, and P41GM111244 HJB supported in part by Dectris, Ltd.

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