-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 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 GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.11 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFOhYCCUxlJ7aRr7hoRAnleAKC7tStLymhynei9qOmei0TGOFZOdgCghNRb 54kD2McQXFTefQyMqgm0E/Q= =nSo9 -----END PGP SIGNATURE-----
