your CRYST1 card is most likely missing the actual space group name. You
can fix this with e.g. pdbset:
pdbset xyzin your.pdb xyzout pdb-with-spacegroup-name.pdb << eof
spac P21212
end
eof
where you replace P21212 with your actual space group name.
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Mon, 17 Mar 2008, Pavan wrote:
Hello all,
I apologize for the off-topic post. I have a problem with Coot being
unable to read the space group from the CRYST1 line in the PDB file.
Although the space group is specified correctly, Coot seems unable to
read it. It reads the unit cell dimensions and angles just fine - it
seems to have a problem with just the space group.
I use coot 0.4-pre-2 running on OS X Leopard on a Powerbook G4. The
same PDB opens just fine on a Coot 0.4-pre-2 running on Redhat Linux
Enterprise 5.
The terminal window shows the following message when the pdb is opened:
PDB file ABCD.pdb has been read.
No Spacegroup found for this PDB file
Cell: 55.76 118.43 122.38 107.8 98.36 91.4
!! Warning:: No symmetry available for this molecule
No Symmetry for this model
Molecule 0 read successfully
Has anybody else come across this problem?
Thanks!
Pavan
