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Updated: Sep 9, 2026

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
Published on: March 22, 2019
Developed community standards on setting the diffraction resolution yields improved density maps and a new
John R Helliwell1, Robbie P Joosten2, Loes Kroon Batenburg3
1Department of Chemistry, University of Manchester, Manchester, M13 0PL, United Kingdom.
Abstract:
A systematic survey of monosaccharides in the PDB archive threw up a possible improvement in model fit in pdb_00004dda. Reprocessing of the publicly open archive of the raw diffraction images was made using EVAL. The diffraction resolution was assessed by the CC1/2 = 0.5 criterion and confirmed by paired model refinement implemented in PDB-REDO. The resulting change in diffraction resolution, from 2.4 Å to 2.0 Å, improved the clarity of the electron density at the monosaccharide binding site. The NAG (N-acetyl-β-d-glucosa-mine) was refitted as NDG (N-acetyl-α-d-glucosa-mine). This example illustrates the advantages of raw diffraction data archiving, as aimed at by FAIR data polices, allowing reprocessing as agreement on community metrics.

