Hi Sebastiano,
I had similar experiences with various crystal structures. After a lot
of modeling (albeit at about 1 A resolution) I came to the conclusion
that these atoms correspond to disordered solvent molecules, e.g. water
and/or Zn. In other words the atoms have occupancies of < 1, but in the
sum it should be 1.
For CO2 or similar molecules the bond length are far too long (C-O is
about 1.4 A or so).
Good luck.
Klaus Piontek
Sebastiano Pasqualato wrote:
Hi all,
I wanted to ask you what would you model in the density in which I
have at the moment modelled 4 water molecules, which are however too
close to be waters, I guess (see attached image).
My crystallisation conditions contain NaCl, MgCl2, Peg400, TrisHCl, TCEP,
glycerol.
I can't think at a tricoordinated ion like that...
thanks in advance for the hints,
ciao
S
--
Dr. Klaus Piontek
Albert-Ludwigs-University Freiburg
Institute of Organic Chemistry and Biochemistry, Room 401 H
Albertstrasse 21
D-79104 Freiburg
Germany
Phone: ++49-761-203-6036
Fax: ++49-761-203-8714
Email: [EMAIL PROTECTED]
Web: http://www.chemie.uni-freiburg.de/orgbio/w3platt/
