Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data |
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| Authors: | Manfred S. Weiss Jan Wollenhaupt Galen J. Correy James S. Fraser Andreas Heine Gerhard Klebe Tobias Krojer Marjolein Thunissen Nicholas M. Pearce |
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| Affiliation: | 1. Macromolecular Crystallography, Helmholtz‐Zentrum Berlin, Berlin Germany ; 2. Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco California, USA ; 3. Institute of Pharmaceutical Chemistry, Philipps University Marburg, Marburg Germany ; 4. MAX IV Laboratory, Lund University, Lund Sweden ; 5. Department of Chemistry and Pharmaceutical Sciences, VU Amsterdam, Amsterdam The Netherlands |
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| Abstract: | 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. |
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| Keywords: | compositional heterogeneity, conformational heterogeneity, fragment‐ screening, group depositions, low‐ occupancy ligands, PanDDA |
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