shelxl-2012 does include the space group in a way that Coot understands
when it writes a .pdb file. This version is in the final beta-testing
stage with a lot of new features (mainly for small molecules) and no
known bugs, so I hope to release it soon. If anyone would like to try it
now please send me an email.
George
On 11/19/2012 02:13 PM, Petr Leiman wrote:
Dear Developers of Coot,
I believe that coot has never been able to display the crystallographic
symmetry of a R32:H shelxl .res file. As a result, water picking does not work
properly for such a file. Everything else seems to work fine. This is not a
huge problem, but it would be nice to be able to see symmetry atoms without
loading the corresponding shelxl .pdb (which accidentally lacks the space group
information anyway, so it has to be edited prior to loading). Again, not a big
problem but I believe it is an easy fix in the code, so hopefully this will be
done at some point in the future.
Thank you,
Petr
--------------------
Petr Leiman
EPFL
BSP-415
CH-1015 Lausanne
Switzerland
--
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
