[phenixbb] refining with f' and f" values

Nathaniel Echols nechols at lbl.gov
Wed Oct 31 13:32:59 PDT 2012

On Wed, Oct 31, 2012 at 1:29 PM, Subhani Bandara <ramssb17 at gmail.com> wrote:
> 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.


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