SIPPEL,KATHERINE H 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.
Hi Katherine,
Sounds to me (if I understand correctly), although I hesitate to suggest
it, that the output PDB from SHELX is not conformant with the current
standard (it's in good company, Refmac too had a similar problem). The
formating of the ANISOU cards is quite particular and I invite you to
have another look there.
If you like, you can send me a few lines of Phenix PDB that work and the
corresponding lines of the SHELX file that do not.
Paul.
