08 9:36 PM
> To: Borhani, David; CCP4BB@JISCMAIL.AC.UK
> Subject: RE: [ccp4bb] Summary - torsion angle restraints in REFMAC
>
> Interestingly, in the interactive 3D applet view of the
> ligand from the PDB
> the two are perfectly in plane, whereas in the protein viewer
> t
representative of
what's actually in the PDB.
Hmm?
Artem
-Original Message-
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of
Borhani, David
Sent: Tuesday, December 09, 2008 9:25 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Summary - torsion angle restraints in REFMAC
RE:
RE: Ian's and Eckhard's wise suggestion to deposit non-standard
parameters used to refine ligands:
I have had some ligands where the 1 & 8 peri-substituents (amino &
methyl groups) on a 6/6 fused aromatic ring (deazapteridine derivatives)
were very clearly out of the plane. It took extensive fiddl
Ian Tickle schrieb:
I go along with all Eckhard's cautionary advice & particularly his
suggestion that all restraint info be deposited, as without that it's
impossible to reproduce the experiment! - the restraint info (both
target values & weights or s.d.'s) is literally just as important as the
I go along with all Eckhard's cautionary advice & particularly his
suggestion that all restraint info be deposited, as without that it's
impossible to reproduce the experiment! - the restraint info (both
target values & weights or s.d.'s) is literally just as important as the
X-ray data. The only
Hi Huiying,
I would be very careful to play around with the overall weights for your
purpose. Keep in mind that the overall weights will affect the full
model. Usually the weights on proteins will be well balanced between the
different types of restraints, and you will be meddling with this
ba
The keyword script Eckhard mentioned did the job I wanted to achieve. I
created the cif file for my ligand through the Monomer Library Stetcher
and then edited torsion angle part to include the restraint for the OH
tiling angle. I am running the CCP4 Suite 6.0.2 and CCP4i 1.4.4.2.
but I still h
