Hi Nat,

I have selected "F(+),SIGF(+),F(-),SIGF(-)" as data labels in GUI during refinement. If I explain more about what I did, I merged Intensity+-, sigma+- from reflection file ( as amplitudes) with Rfree flags, F-obs, SIGFobs and HL coefficients of data.mtz file of a refinement. Then I used this with a pdb file and cif file (gor ligands) in refinement. Also I selected anomalous group in settings and asked to refine f' and f" for heavy atoms while giving 0.00 as the value.Then it gives an error message saying " use ML as target function" as I was using anomalous data. When I changed target to ML it gives error saying "if need to use phase restraints in refinement please change the target function to MLHL". 

 As I am using experimental phases is it OK to uncheck "use experimental phase restraints" option and have ML as target function?

Then I merged only Intensity+-, sigma+- from reflection file ( as amplitudes) with Rfree flags of mtz file and used it with ML as target function. Then refinement started  with high Rfree value (41% compared to 16% for current model)  and ended up with 48% Rfree. But when I checked the map, occupancies of metals at general positions are matching with that of ligands.

Am I merging the correct data arrays? Are there anymore suggestions for this.

Thanks in advance for any help

Subhani

On Wed, Oct 31, 2012 at 3:32 PM, Nathaniel Echols <nechols@lbl.gov> wrote:
On Wed, Oct 31, 2012 at 1:29 PM, Subhani Bandara <ramssb17@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.

-Nat
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