Dear Francis,
You need to put the atoms starting with CG into PART -1 to prevent them
clashing, and reset the occupancies to 10.5 (i.e. fixed at 0.5). There
must be another disorder component pointing somewhere else (also with
half occupancy).
SHELXPRO has been made obsolete by Anna Luebben's PDB2INS.
Best wishes, George
On 01/24/2017 11:09 PM, Francis Reyes wrote:
Hi all
I'm trying to refine a structure with a tyrosine sitting on a special position
, or maybe it's some disorder.. or .... Suggestions?
https://i.imgsafe.org/7cfbf83a38.jpg
Using just FLAT, CHIV,DFIX, and DANG from shelxpro doesn't work.
Thanks,
Francis
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582
