Dear Alastair,
As you point out, SHELXL allows atom names, RESIdue numbers and PARTs
(=Altlocs) to be used in any combination. The only rule is that no two
non-hydrogen atoms may have the same settings for all three. Other
refinement programs may be more restrictive.
Best wishes, George
On 05/14/2014 08:26 PM, Alastair Fyfe wrote:
thanks Tim. I have been using different "AltLoc" values (A,B) and
different "Atom name" values (HOH,CA) but the problem seems to be
which value to set for the "Residue name" field. Assigning different
residues numbers would seem to lose the distinction between partial
and alternate occupancy. The ins file seems to have no problem with
the pattern
RESI CA
PART 1
CA ..
PART 2
O ..
PART 0
--
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
