Of problems and opportunities-How to treat and how to not treat crystallographic fragment screening data.
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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.
PubMed 36040268
DOI 10.1002/pro.4391
Crossref 10.1002/pro.4391