Can you see the hydrogens in the maps when they are excluded from the
phasing? There is little hope of refining them independently if you cant
see discrete peaks for them.
Eleanor
On 11/23/2010 05:18 AM, Kenneth Satyshur 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
