Hi Francis, You might have to open the cif file and change bond angles and restrains where you think the molecule is distorted. Shya On Fri, Aug 26, 2011 at 11:03 AM, Francis E Reyes < [email protected]> wrote:
Hi all
I've got 3.0A data and I'm ending up with distorted ligand geometry in phenix.refine. The model is complete and fitting the ligand is the final step (refined with individual_sites and individual_sites_real_space as suggested by an earlier posting). I've tried with a wxc_scale of 0.001 and it still looks wonky (tetrahedral C's not being so, etc).
My cif is coming from phenix's internal db.
Any suggestions?
F
--------------------------------------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder
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