Thanks for all of the replies. It turns out with the updated COOT
that ANISOU cards require an element type (column 77-78). It will
still open ATOM card lines without it, hence the confusion. The
output pdb from SHELXL refinement doesn't write this column which
is why COOT was having issues.
If others are having this problem I've got a PERL script to fix
it. Let me know and I'll send it to you.
Thanks again, especially to Paul,
Katherine
On Wed Mar 31 17:12:32 EDT 2010, Judit Debreczeni
<judit.debrecz...@googlemail.com> wrote:
Hi all,
I am running Coot 0.6.2-pre-1(revision 2816). The OS is Open
Suse 11.1.
Every time I try to open a SHELX refined pdb file with ANISOU
cards I get
this error
ERROR 14 READ: Unmatch in different records for the same atom
Then it lists the line number of the first ANISOU card. If you
remove all
the ANISOU cards it works. If you open an anisotropically
refined pdb from
PHENIX it works. I've even checked the spacing in the pdb file
to make sure
its correct. I can not see any difference between the SHELX and
PHENIX
derived coordinates. I'm sure this is some simple idiocy on my
part but if
you have any ideas I'm all ears.
Katherine
Hi Katherine,
I've seen this error before -- it seemed to be related to the
coexistence of ANISOU cards (correctly formatted) and a badly
formatted HEADER record in the pdb file. If your file has a
HEADER
but no deposition code in it (which was the problem in my case)
coot
will fail to read the file on certain systems. RHEL4 is one of
them,
SuSE might be another one... Just get rid of the HEADER or fix it
and
see what happens.
JED.
--
SIPPEL,KATHERINE H
Ph. D. candidate
McKenna Lab
Department of Biochemistry and Molecular Biology
College of Medicine
University of Florida
