[ccp4bb] How to tell Refmac it is a fixed double bond?

2012-01-18 Thread Sam Arnosti
Hi every one I have made a Cif file for the restraints of my ligand with Jligand, which is attached to my protein via a lysine-aldehyde Schiff base formation. The problem is that whenever I run the refmac with the Cif file with torsions and link description, it changes the distance of the

Re: [ccp4bb] How to tell Refmac it is a fixed double bond?

2012-01-18 Thread Garib N Murshudov
Dear Sam double bond is only used to find bon lengths and other parameters. Refmac uses bond length. As I see you would like to make a link between two residues. There is a tutorial written by Andrey Lebedev that addresses exactly this type of problems. Please have a look this site: