[phenixbb] modification of nonbonded geo restraints between symmetry mates

Alejandro Buschiazzo alebus at pasteur.edu.uy
Tue Feb 3 03:10:53 PST 2009

Dear PHENIX users,

I wonder what is the 'correct' way of (re)defining geometric restraints 
among atoms.

Here's what I need to do : I have several cations that are chelated by 
protein residues; some of them involve residues from the same monomer, 
yet others involve atoms from both the ASU monomer as well as crystal 
neighbors (i.e. symmetry mates).
I see that in the .geo file, these parameters are taken into account as 
nonbonded simple and nonbonded asu respectively ... how can I change the 
ideal distances to get proper Zn+2 coordination bonds for both kind of 

Thank you in advance for your help!

Alejandro Buschiazzo, PhD
Research Scientist
Laboratory of Protein Crystallography
Pasteur Institute of Montevideo
Mataojo 2020
Montevideo 11400

Phone: +5982 5220910 int. 120
Fax:   +5982 5224185

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