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

Weiss MS, Wollenhaupt J, Correy GJ, Fraser JS, Heine A, Klebe G, Krojer T, Thunissen M, Pearce NM

Protein Sci. 31 (9) e4391 [2022-09-00; online 2022-08-31]

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.

DDLS Fellow

Nicholas Pearce

PubMed 36040268

DOI 10.1002/pro.4391

Crossref 10.1002/pro.4391

pmc: PMC9424839

Publications 9.5.0