[phenixbb] 2 quesions: 1. bond and vdw restraints; 2. cif file for BeF3-

YoungJin yjcho at brandeis.edu
Tue Jan 11 13:08:58 PST 2011

Dear Phenix users,
Let me ask 2 questions and, as always, thank you whoever responses.
1. First general question is regarding bond distance or van der Waals 
distance in the crystal structure. As I freeze the crystals as 
themselves , I often see those distances are much shorter than what I 
normally expect in the refined structure. So how far they are acceptable 
or do we have any reference for bonds restraints in the crystal although 
ccp4 library should deal with these...

2.  I was trying to model BeF3-. When I tried to get restraint file from 
the ReadySet, it always makes BeF3 instead of BeF3-. Is there any way I 
can fix the charge of the molecule? Also, I would expect it should be in 
the library as a kind of common inorganic molecule to mimic the 
phosphorus group. If so, could you let me know how I can get and use it?

Thanks in advance,


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