If you want to restrain the OH group to a plane, you need to include it
in the plane definition, and not the torsion definition.
Thanks
Abhinav
Stanford Synchrotron Radiation Laboratory
Joint Center for Structural Genomics
Mail Stop 99
Phone: (650) 926-2992
Fax: (650) 926-3292
Huiying Li wrote:
I want to impose restraints during REFMAC refinement on the tortion
angles that control the tilting of an OH group from a plane in a
ligand bound to the protein. A few things that confused me:
1. In library cif file, should I just increase or decrease the
tor.value_angle_esd if I want to loosen or tighten the restraits?
2. What is the meaning of the last column in torsion angle parameters:
_chem_comp_tor.period, in cif file? In the PDB output file REFMAC also
lists the RMS and WEIGHT for the torsion angles, period 1 through 4.
3. In REFMAC gui under Geometric parameters, there is only one user
controlled weight for torsion. By changing the weight here, does it
change the torsion weight for all 4 periods?
Thanks in advance for the help.
Huiying
