[phenixbb] Dealing with malformed ligand geometries in phenix.refine

[Shya Biswas]

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 <
Francis.Reyes at colorado.edu> 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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