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
--
Huiying Li, Ph. D
Department of Molecular Biology and Biochemistry
Natural Sciences I, Rm 2443
University of California at Irvine
Irvine, CA 92697, USA
Tel: 949-824-4322(or -1953); Fax: 949-824-3280
email: [EMAIL PROTECTED]
