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