[phenixbb] Perfect Twins and Ligand Fit or AutoBuild

Mary Fitzgerald mary.x.fitzgerald at gmail.com
Thu Mar 20 08:10:26 PDT 2008

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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