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Hi Kenneth, ...1.2A resolution... refinement of individual parameters for a hydrogen atom... Hm.. Are you refining against neutron diffraction data? Anyways, to answer your question: technically yes, you can refine individual parameters of any selected atom(s) against X-ray or neutron data (or both datasets simultaneously) in PHENIX, no problem. For more details or any help, please contact me off-list or at PHENIX mailing list. Good luck! Pavel. On Mon, Nov 22, 2010 at 9:18 PM, Kenneth Satyshur <[log in to unmask]> wrote: > 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 >