Re: [phenixbb] dihedral error

Hello Simon, I had that once too with a cif-file from Prodrg. In my case the problem was that in the cif-dictionary two different torsion angles where defined for the same four atoms. Deleting one of the definitions of the torsion angles in the cif file solved the problem. This also solved the problem of the ligand falling appart in real space refinement in coot. Sabine Folmer Fredslund wrote:

Dear Simon

2008/8/7 Simon Kolstoe :

...

phenix.refine keeps on stopping with the error:

AssertionError: Conflicting dihedral restraints: tor id: var_002 1. definition from: residue: DRG, conformer A 2. definition from: residue: DRG, conformer A atoms: " CB DRG A 500 " " OG1 DRG A 500 " " PAL DRG A 500 " " OAF DRG A 500 "

It is for a phospho-threonine residue whose dictionary I made in PRODRG. I've tried all the different charge states of the phosphate however phenix gives the same error every time. Any ideas?

I guess you could try and use the naming from a phospho-threonine residue? try having a look at HIC-Up, a phosphothreonine is tpo

http://xray.bmc.uu.se/hicup/TPO/index.html or http://xray.bmc.uu.se/hicup/ to start a search

HTH

Regards, Folmer

...

Thanks,

Simon _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb