[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

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

How could I fix/restrain the angle during refinement?




Charles Chen

Research Associate

University of Pittsburgh School of Medicine

Department of Anesthesiology

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