[ccp4bb] Generating parameters/cif files for macrocyclic ligands

Hi folks, I have an intriguing problem. I'm trying to generate a cif file for a macrocyclic peptide (of the likes in pdb1d4k). They are cyclic tripeptides units. I can generate a pdb or mol2 file easily. I have used PRODRG to generat

Re: [ccp4bb] Generating parameters/cif files for macrocyclic ligands

Sent: Tuesday, February 07, 2012 10:44 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Generating parameters/cif files for macrocyclic ligands Hi folks, I have an intriguing problem. I'm trying to generate a cif file

Re: [ccp4bb] Generating parameters/cif files for macrocyclic ligands

lletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Joel > Tyndall > Sent: Tuesday, February 07, 2012 10:44 PM > To: CCP4BB@JISCMAIL.AC.UK > Subject: [ccp4bb] Generating parameters/cif files for macrocyclic ligands > > Hi folks, > > I have an intriguing problem. I’m

Re: [ccp4bb] Generating parameters/cif files for macrocyclic ligands

AC.UK Subject: Re: [ccp4bb] Generating parameters/cif files for macrocyclic ligands Hi Joel Herman is right: If you are refining cyclic peptides then the easiest way is to use link record linking C-terminus with N terminus. the name of the link should be TRANS. Here is an example:

Re: [ccp4bb] Generating parameters/cif files for macrocyclic ligands

: Wednesday, February 08, 2012 10:00 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Generating parameters/cif files for macrocyclic ligands Hi Garib, Thanks for that (and thanks Herman). How do I declare a non-natural amino acid a