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Hello Yuri,
the ramachandran restraints can be imposed on with coot. I am not aware
if refmac5 does that directly, but using a reference model should fix it.
As far as I understand you cannot directly put in the reference model
but have to use a tool like prosmart by Rob Nicholls
(http://www.ysbl.york.ac.uk/mxstat/Rob/ - when I asked for a copy of the
program I received a reply within the day :-) )
which creates a text file with external restraints. The user
documentation of prosmart explains how to use it with refmac5, and it
works really well.
Cheers,
Tim
On 09/30/2011 09:01 AM, Yuri Pompeu wrote:
> Hello everyone,
> I am refining a structure to 2.4A with 2-fold NCS and twinned.
> Maps look ok and Rfree is 0.27however as I start checking my validations I notice that after refinemnt
> my geomtry gets significantly worse. especially the rama plot. Initially I have 2 outliers and I end up with 32 (5%)!!!
> I played with the Xray weight term but alll it helped me with was rmsd bond/angles, rama is still messing up...
> Can I impose some ramachadran restraints or maybe have a reference model?
>
> best,
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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