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 [[log in to unmask]] on behalf of Vikrant Upadhyay
> [[log in to unmask]]
> *Sent:* Wednesday, November 06, 2013 5:13 PM
> *To:* [log in to unmask]
> *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 <[log in to unmask] <mailto:[log in to unmask]>>
> 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
>
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