Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum BerlinJan Wollenhaupt 1, Tatjana Barthel 1,2, Gustavo M. A. Lima 3, Alexander Metz 4, Dirk Wallacher 5, Elmir Jagudin 3, Franziska U. Huschmann 1,4, Thomas Hauß 1, Christian G. Feiler 1, Martin Gerlach 1, Michael Hellmig 1, Ronald Förster 1, Michael Steffien 1, Andreas Heine 4, Gerhard Klebe 4, Uwe Mueller 1, Manfred S. Weiss 1
1Macromolecular Crystallography, Helmholtz-Zentrum Berlin, 2Structural Biochemistry Group, Institute for Chemistry and Biochemistry, Freie Universität Berlin, 3BioMAX, MAX IV Laboratory, 4Drug Design Group, Institute of Pharmaceutical Chemistry, Philipps-Universität Marburg, 5Department Sample Environment, Helmholtz-Zentrum Berlin
Crystallographic fragment screening at the Helmholtz-Zentrum Berlin is performed using a workflow with dedicated compound libraries, crystal handling tools, fast data collection facilities and largely automated data analysis. The presented protocol intends to maximize the output of such experiments to provide promising starting points for downstream structure-based ligand design.
