Re: [ccp4bb] Restraints in Refmac5

2008-06-26 Thread Partha Chakrabarti
One question is, why do you want to fix that and from what literature are you expecting the values? BeF3- is often a ground state analogue for GTP binding proteins for example.. and the depending on the coordination state, the bond angle and length might change a bit I would have thought.. for exa

[ccp4bb] Restraints in Refmac5

2008-06-26 Thread yael_benhar
Hi everyone, I am refining a protein structure containing a Beryllium Fluoride (BeF3) ligand.  I am using Refmac5 in ccp4i.   The distances between the Be and the F atoms  are slightly longer than what I would expect (1.7A instead of ~1.5A). Does anyone know how I can fix the distances and rest