[phenixbb] refining with f' and f" values

Subhani Bandara ramssb17 at gmail.com
Wed Oct 31 13:29:08 PDT 2012

Hi Everyone,

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.

Thanks in advance for any help.

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