I liked Ian Tickle's 1-line ccp4 script for changing the space group with
mtzutils.
I believe CAD can do this also. In any case, there's no need to reprocess.
Some reflections present in the current data will be systematically absent in
the new space group, but presumably they will be eliminated in the process.
Phoebe A. Rice wrote:
If you're only changing the 2-fold axis along c to a 2-fold screw axis, you
don't need to
go back to the raw image files and reprocess them! Just tweak the header of
the .sca
file and carry on (and take notes on what you did).
------------------------------------------------------------------------------------------
*From:* CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Vikrant
Upadhyay
[vikrant192...@gmail.com]
*Sent:* Wednesday, November 06, 2013 5:13 PM
*To:* CCP4BB@JISCMAIL.AC.UK
*Subject:* Re: [ccp4bb] switching space group
Hi Maggie,
you can re-process your data using XDS and can provide the desired space group
in the
XDS.INP file. It won't take much time.
Vikrant
Vikrant Upadhyay
Postdoctoral associate
Dr. Crina Nimigean's lab, A-1050
Department of Anesthesiology
Weill Cornell Medical College
525 East 68th Street
New York, NY 10065
On Nov 6, 2013, at 1:13 PM, MAGGIE <dongmeij...@gmail.com
<mailto:dongmeij...@gmail.com>>
wrote:
Hi,
I have a structure which should have space group P212121, but it has been
processed to
P21212. It can not be solved and refined. Right now I do not have HKL2000,
but I need
change the space group to P212121. Is there a way for me to do this using CCP4?
Thank you,
Maggie
