[phenixbb] keep torsion restraint on ligand
CPMAS Chen
cpmasmit at gmail.com
Tue Jun 16 06:28:20 PDT 2015
Hi, All Phenix Users,
I am fitting 2-bromoethanol to the density map. I want to keep its gauche
conformation, so I edited the cif for this ligand to restrain the torsion
angle,
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
BRJ Var_01 BR1 CB CB1 OB1 -60.00 0.0 3
But, after refinement, this angle can be close to 90 or even 120. Even
worse is that the fitting at such angles are not better than at -60/60
angle.
How could I fix/restrain the angle during refinement?
Thanks!
Charles
***************************************************
Charles Chen
Research Associate
University of Pittsburgh School of Medicine
Department of Anesthesiology
******************************************************
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