Dear Grace,
There are two ways that you can do this. If you run
POINTLESS/AIMLESS from iMosflm using the “Quickscale” option, you can tell
POINTLESS to use the symmetry set at the indexing stage, using SETTINGS ->
Processing options -> Sort Scale and Merge tab,, select the tick box “ Use
iMosflm symmetry in Quickscale option”. So providing the C2 space group is
selected at the indexing stage, it will keep that symmetry.
If running POINTLESS/AIMLESS through CCP4i, in the Data reduction - Pointless,
Aimless, Ctruncate window, under the “Options for Pointless” box you can select
an option:
Set primitive orthorhombic groups in cell length order (a<b<c) but always use
C2 rather than I2”.
Either way should work!
Best wishes,
Andrew
> On 18 Jul 2017, at 20:17, Grace Beggs <[email protected]> wrote:
>
> Thank you, Andrew. How do I tell POINTLESS to keep C2?
>
> Grace
>
> ____________________________________________________
> Grace Beggs
> Brennan lab
> Department of Biochemistry | Duke University
> Email: [email protected] <mailto:[email protected]>
>
>
> From: Andrew Leslie <[email protected]
> <mailto:[email protected]>>
> Sent: Tuesday, July 18, 2017 1:48:23 PM
> To: Grace Beggs; [email protected] <mailto:[email protected]> Laboratory
> Subject: Re: Indexing question
>
> Dear Grace,
>
> POINTLESS will convert a C2 cell into I2 if this results a
> beta angle closer to 90, so that the axes are closer to being orthogonal. All
> CCP4 programs should work with I2, so this should not cause any issues. If
> you want to keep the C@ space group, you can tell POINTLESS to keep C2 rather
> than changing to I2.
>
> Best wishes,
>
> Andrew
>
>> On 18 Jul 2017, at 18:42, Grace Beggs <[email protected]
>> <mailto:[email protected]>> wrote:
>>
>> To whom it may concern:
>>
>> I am using version 7.2.1 of iMosflm. I have indexed, refined and
>> successfully integrated and scaled my data with the space group C 1 2 1.
>> Although the log file output after running aimless states the space group as
>> C 1 2 1, when I load the mtz file into Phenix it states the space group is I
>> 1 2 1. Could imosflm be writing the mtz file as I 1 2 1? How does one
>> correct this? I 1 2 1 is not a standard space group.
>>
>> Thank you,
>> Grace Beggs
>>
>> ____________________________________________________
>> Grace Beggs
>> Brennan lab
>> Department of Biochemistry | Duke University
>> Email: [email protected] <mailto:[email protected]>
