On Wed, Oct 31, 2012 at 1:29 PM, Subhani Bandara
I have a structure with heavy metals which I would like to refine anomalous scattering factors. I could get the f' and f" values from Autosol, when I gave the atom name and wavelength. But when I ran refinement with anomalous scattering giving .mtz file and pdb file from pHENIX refinement I got the error "Invalid combination-F-obs not anomalous, provide anomalous reflections or fix all f" values. Then I used reflection file editor of GUI to create a mtz file that has anomalous data using the original reflection file and the mtz file of refinement. But still it gives an error. I must be doing something wrong, but cannot figure out what that is.
Did you select the correct labels in the configuration interface? There should be four columns (for instance, "F(+),SIGF(+),F(-),SIGF(-)". It may not automatically select the anomalous array, even though it probably should in this case. -Nat