All-
I've written a program which reads all the space-group info in
syminfo.lib (in order to generate Cheshire groups - currently
syminfo.lib only contains the limits of the Cheshire cell - it doesn't
list the elements of the group which is what I need). However I'm
running into a problem: s/r MSYMLB3 chokes on this line for SG 2005:
basisop y,-1/2*x+z,1/2*x
The SG 2005 entry 'A 2 1 1' doesn't make any sense because it is A
centred with unique axis A & there's no such space group in IT (the
symop.lib entry also appears to be garbage). IMO the current entry in
syminfo for 'A 1 2 1' should be changed to 'symbol ccp4 2005' and the
current entry for 'A 2 1 1' (ccp4 2005) deleted. The SG 2005 'A 2 1 1'
in symop should be changed accordingly, i.e. to 'A 1 2 1'.
A search of the PDB for SG 'A 2' reveals only 2 structures: 1MBS and
1BM3 (both of which are actually 'A 1 2 1' - which I think proves my
point!).
Cheers
-- Ian
********************************************
Ian J. Tickle, DPhil.
Director of X-ray Technology
Astex Therapeutics Ltd
436 Cambridge Science Park
Milton Road, Cambridge
CB4 0QA, UK
Tel: +44(0)1223 226214
Fax: +44(0)1223 226201
www.astex-therapeutics.com
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