Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data
M.S. Weiss, J. Wollenhaupt, G.J. Correy, James S. Fraser, A. Heine, G. Klebe, T. Krojer, Marjolein M.G.M. Thunissen, Nicholas M. Pearce
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.
Topics & Concepts
Fragment (logic)Protein Data Bank (RCSB PDB)Computational biologyCrystallographyChemistryData sciencePhysicsComputer scienceMedicineBiologyStereochemistryAlgorithmEnzyme Structure and FunctionProtein Structure and Dynamics