We ran into the same issue. After checking the shelx site to see
if shelxpro was depreciated, I found the following in the FAQ
http://shelx.uni-ac.gwdg.de/SHELX/faq.php
Q27: How do I set up the first .ins file for SHELXL?
A: You will have to use the 'I' option in SHELXPRO (part of SHELX-97) until a better program is ready. You will then need to add restraints for residues other than the 20 standard amino-acids yourself.
so it makes me think that maybe a replacement is
in the works, but that you are supposed use the old
version in the meantime....
We just linked from the old version (2007 release) into the
binary directory to the 2013 release.
Regards,
Mitch
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Peter Moody
Sent: Monday, June 17, 2013 7:57 AM
To: [log in to unmask]
Subject: [ccp4bb] OT: (a bit) shelx(pro)
At the risk of (more) people pointing at me and laughing...
I used to use SHELXPRO to get my .ins files sorted for SHELX, but that seems to have gone.
How is it done now?
I want to do a full-matrix refinement to get ESUs on some (specific) atoms and as far as I can remember SHELXL is the best way to go.
Any advice gratefully received, if its RTFM, then a refernce/link to th right page would be nice.
best wishes, Peter
|