Sirs: We are attempting to refine hydrogens on a ligand (which is 100 % occupied) and has ~ 40 heavy atoms (CNO). The data is 1.2 A, 325 AA, 83335 data points in C2. We have refined aniso and with H riding along (Rf= 17, R = 15) in CCP4. Can we individually refine the protons on the ligand? Let them run free with the others along for the ride? Or will they just run away at this resolution? Can CCP4 even do this? Should we switch to Shelx or Phenix? It is important to find out what the oxidation state is for the ligand at the pH we crystallized the protein and complex.
thanks -- Kenneth A. Satyshur, M.S.,Ph.D. Associate Scientist University of Wisconsin Madison, Wisconsin 53706 608-215-5207
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