If you sent geometric parameters aromatic restraints to 0 then it
switches to default value (0.02).
How did you use Phe.cif. If you would send me library you have
created and script you it I can try to help.
Menawhile you can try to change aromatic restraints to some large
value. Say 0.1 or even one. It works like sigma. I.e. weights are
proportional to 1/sigma^2
Regards
Garib
On 15 Jan 2007, at 19:13, Brian Kelch wrote:
Hello,
For certain reasons, I want to remove aromatic planarity restraints
on sidechains of Phe residues in a 1.4Å structure. I am using
Refmac5 in ccp4 suite6.0.1
Based on a previous recommendation from Eleanor Dobson (thank
you!), I made a copy of the Phe.cif and set the aromatic planarity
restraints to 0 (or just removed them altogether). I then
performed TLS refinement with this library file for Phe assigned in
LIBIN. This actually didn't work because a control refinement
without this library assigned in LIBIN gave the same exact results
(both in terms of the model as well as all statistics).
Separately, I also tried turning off all aromatic restraints by
going to the "Geometric Parameters" section of refmac in ccp4i, and
changing the aromatic plane sigma from 0.02 to 0. However, this
had no effect (identical model and statistics again). In fact,
greatly increasing the sigma had no effect either.
The only time I was successful in turning of the aromatic planarity
restraints was by changing the overall weight for all planarity
restraints (both aromatics and peptides) to 0. However, this has
the unwanted effect of allowing the peptide bonds to lose their
planar character.
Does anyone have a suggestion on what I could be doing wrong? Is
there some other way of turning the aromatic restraints off that I
have not tried?
Thanks in advance,
Brian
