Hello all, I am nearly finished refining the structures of two mutant proteins from crystals that diffracted to very high resolution, 1 Å and 1.2 Å, respectively. Refinement was conducted in the presence of explicit hydrogens on the models. I am preparing to deposit these models into the PDB but am unsure about whether to retain or remove the hydrogens for deposition. On one hand, these hydrogens were explicitly used during refinement, so that makes me want to keep them, but on the other hand, they were added at theoretical positions by MolProbity’s reduce tool for refinement and were not positioned on the basis of experimentally observed electron density, so that makes me want to delete them from the experimental model. Which is the preferred option for this situation?
Thanks, Matthew --- Matthew J. Whitley, Ph.D. Research Instructor Department of Pharmacology & Chemical Biology University of Pittsburgh School of Medicine ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
