Once again, thanks a lot for all your replies.
I just found out the problem. Ultimately it was quite a silly mistake
- I had an old and defunct SYMINFO environment variable from solve/
resolve in my .cshrc file, which clashed with the one that coot was
setting (in /sw/share/coot/setup/coot.sh). O
Hi,
It may just be a typo in your letter, but there should only be
a single space between the last zero and the "P". Spacing matters
in PDB files.
Dale Tronrud
Pavan wrote:
Thanks for all those quick replies! Im sorry my post didnt carry the
CRYST1 line.
It should have read:
CRYST1 86.3
Thanks for all those quick replies! Im sorry my post didnt carry the
CRYST1 line.
It should have read:
CRYST1 86.316 86.316 279.245 90.00 90.00 120.00 P 65
I tried all your suggestions but I still cannot get coot to read the SG.
What is strange is that when coot starts up (coot --pdb ABC
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
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 ha
