You probably need to insert the space group name into the CRYST1 record.
Tthe version of SHELXL that I am planning to release this summer already
deduces the space group name from the LATT and SYMM cards and puts it
there. If you read the .res file into Coot instead of the .pdb, Coot can
deduce the space group automatically. You can then read in the .fcf file
(created with LIST 6) so that Coot can generate the maps. However if you
use Coot to write out the .ins file for the next SHELXL refinement job,
you may need to do some editing, e.g. change the occupancies of new
atoms from 1.0 (which shelxl understands as being free to refine) to
11.0 (which means fix it at 1.0). You may also have to reinstate the
'free variables' used for occupancies etc., because Coot (Refmac) does
not (yet) use this very useful concept.
George
On 05/06/2012 12:07 AM, Badsha Mukherjee wrote:
Hi,
I am unable to open the output pdb file from ShelXL in Coot.
Any suggestion will be appreciated.
Thanks in advance
Badsha
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
