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Original message From: chemocev marker
Date: 3/30/17 9:59 AM (GMT-05:00) To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb]
ligand with out space group information
HiI have model of ligand molecule and it does not open in coot. Its
Dear Paul,
a promising way to fix the problem is the program pdbset (or pdbcur), both
available with ccp4.
You can place the molecule into a P1 cell large enough to hold all
coordinates, e.g. from the command line
pdbset XYZIN yourbroken.pdb XYZOUT yourfixed.pdb << eof
SPACEGROUP P1
CELL 25 25
Hi,
I had the same problem once. Some chemistry programs are not really good at
exporting to pdb. Check the file format definition of pdb files, here:
ftp://ftp.wwpdb.org/pub/pdb/doc/format_descriptions/Format_v33_A4.pdf
Most interesting for you is probably pp. 174.
Also make sure, there is an "EN
On 30/03/17 14:59, chemocev marker wrote:
Hi
Hi.
I have model of ligand molecule and it does not open in coot. Its not
a crystal structure. I can view it in the pymol or chimera but not in
the coot. It gives error that it does not have any space group
information. Is there is a way to open
Hi
I have model of ligand molecule and it does not open in coot. Its not a
crystal structure. I can view it in the pymol or chimera but not in the
coot. It gives error that it does not have any space group information. Is
there is a way to open it in coot.
best
Jiri
