Hi Nat,<div><br></div><div>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". </div>
<div><br></div><div> As I am using experimental phases is it OK to uncheck "use experimental phase restraints" option and have ML as target function?</div><div><br></div><div>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.</div>
<div><br></div><div>Am I merging the correct data arrays? Are there anymore suggestions for this.</div><div><br></div><div>Thanks in advance for any help</div><div><br></div><div>Subhani<br><br><div class="gmail_quote">On Wed, Oct 31, 2012 at 3:32 PM, Nathaniel Echols <span dir="ltr"><<a href="mailto:nechols@lbl.gov" target="_blank">nechols@lbl.gov</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="HOEnZb"><div class="h5">On Wed, Oct 31, 2012 at 1:29 PM, Subhani Bandara <<a href="mailto:ramssb17@gmail.com">ramssb17@gmail.com</a>> wrote:<br>
> I have a structure with heavy metals which I would like to refine anomalous<br>
> scattering factors. I could get the f' and f" values from Autosol, when I<br>
> gave the atom name and wavelength. But when I ran refinement with anomalous<br>
> scattering giving .mtz file and pdb file from pHENIX refinement I got the<br>
> error "Invalid combination-F-obs not anomalous, provide anomalous<br>
> reflections or fix all f" values. Then I used reflection file editor of GUI<br>
> to create a mtz file that has anomalous data using the original reflection<br>
> file and the mtz file of refinement. But still it gives an error. I must be<br>
> doing something wrong, but cannot figure out what that is.<br>
<br>
</div></div>Did you select the correct labels in the configuration interface?<br>
There should be four columns (for instance,<br>
"F(+),SIGF(+),F(-),SIGF(-)". It may not automatically select the<br>
anomalous array, even though it probably should in this case.<br>
<br>
-Nat<br>
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</blockquote></div><br></div>