[phenixbb] ramachanran plot refinement or restraint?
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Wed Jul 25 17:57:08 PDT 2007
> I am refining a low resolution huge protein structure. There are
> about 20% residues in the disallowed region of ramachandran plot. Is
> there a way in phenix.refine to refine the phi, psi angles to get a
> better ramachandran plot? or a phi, psi restraints in refinement?
If you add
to the phenix.refine command line the psi and phi dihedral angles
are restraint according to the CCP4 monomer library definitions
in mon_lib_list.cif (run phenix.where_mon_lib_list_cif to get
the full path name). Look for data_link_TRANS and data_link_CIS,
scroll down to _chem_link_tor.value_angle, to see the restraint
We don't have much experience using the phi, psi restraints.
If you don't mind, please let us know how it goes!
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