Of problems and opportunities-How to treat and how to not treat crystallographic fragment screening data

Protein Sci. 2022 Sep;31(9):e4391. doi: 10.1002/pro.4391.


In their recent commentary in Protein Science, Jaskolski et al. analyzed three randomly picked diffraction data sets from fragment-screening group depositions from the PDB and, based on that, they claimed that such data are principally problematic. We demonstrate here that if such data are treated properly, none of the proclaimed criticisms persist.

Keywords: PanDDA; compositional heterogeneity; conformational heterogeneity; fragment-screening; group depositions; low-occupancy ligands.

Publication types

  • Letter

MeSH terms

  • Crystallography, X-Ray
  • Ligands
  • Proteins* / chemistry


  • Ligands
  • Proteins