On 09/30/2011 08:01 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,
Dont foreget the usual reason for Rama outliers is model error! Check
c=O are correct - cis peptides correctly defined in PDB ( coot and
REFMAC USED to get these knotted.. ) etc etc..
Eleanor
