[phenixbb] Perfect Twins and Ligand Fit or AutoBuild
PHZwart at lbl.gov
Thu Mar 20 08:55:37 PDT 2008
You should be able to feed in a phenix.refine definition that
specifies that you have twinned data.
regarding the maps, the 3fo-2fc is not possible, but i can change
that. imhe, the sigmaa weighted maps are okai most of the time.
2008/3/20, Mary Fitzgerald <mary.x.fitzgerald at gmail.com>:
> I've got a perfect merohedral twin that is refining quite nicely using
> phenix.refine. In my detwinned FoFc maps, I see density for for a
> previously diordered region of protein and at least one ligand I soaked in,
> possibly more. If possible, I'd like to automate the placement of the
> ligand and build of the diordered region. The data is 3A so it might not
> work all that well. From looking at LigandFit( I haven't taken a close look
> at Autobuild yet), I don't see a way to tell the wizard I have twinning.
> So, can I use Ligand Fit or Autobuild with twinned data? Will the wizards
> work if I feed it detwinned data and is there a way to get phenix.refine to
> output the detwinned data other then as map coefficients?
> Another question/comment. Can I make detwinned 3Fo-2Fc maps? When I tried
> using the February version of cci_apps, I got an error when I changed the
> coefficients on my maps in my phenix.def file.
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