It is very common for a trigonal spacegroup H 32 to masquerade as C 2 2 21
Here is the log file for other cell.
Note that it is possible to reindex it with two cell dimensions equal and a
beta angle of 63 -
And the self rpotation shows a large rotation at 120 degrees
So go back to the data processing and see if you can reindex it
#CCP4I VERSION CCP4Interface 7.0.043
#CCP4I SCRIPT LOG hgen
#CCP4I DATE 29 Nov 2018 17:51:23
#CCP4I USER eleanor
#CCP4I PROJECT test
#CCP4I JOB_ID 50
#CCP4I SCRATCH /tmp/eleanor
#CCP4I HOSTNAME wombat
#CCP4I PID 55339
Type cell (--help for command line options) >>
Type lattice type >>
Type target cell, or eof (control/D) for no target >>
<<<<<<<<<<<
Input cell:
92.240148.780206.600 90.000 90.000 90.000
- Lattice Type C
Lattice point group: C 2 2 2
within angular tolerance 3.0 (reset with eg -tol[erance] 5)
Lattice cell: 92.24 148.78 206.60 90.00 90.00
90.00
Lattice unit cell after reindexing: 92.24 148.78 206.60 90.00 90.00
90.00
Reindex operator from initial to lattice cell: [h,k,l]
h' = ( h k l ) ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
SYMINFO file set to /Applications/ccp4-7.0/lib/data/syminfo.lib
List of possible Laue groups
Cell is the cell reindexed into this Laue group
in a 'standard' setting, unconstrained to group
'Deviation' is maximum angular deviation (degrees)
from cell with Laue group symmetry imposed
'Same cell' and 'Other cell' list alternative indexings
'Other cell' lists the cell difference defined as mean square
difference in basis vectors (columns of orthogonalisation matrix)
Alternative indexing schemes which lead to identical or similar
cells are grouped on continuation lines if they are symmetry-related
Laue group a b c alpha beta gamma Deviation ReindexOperator
C m m m 92.2 148.8 206.6 90.0 90.0 90.0 0.00 [h,k,l]
****
Possible spacegroups:
<C 2 2 21>
<C 2 2 2>
****
C 1 2/m 1 92.2 148.8 206.6 90.0 90.0 90.0 0.00 [h,k,l]
Same cell [-h,-k,l]
... [h,-k,-l]
C 1 2/m 1 148.8 92.2 206.6 90.0 90.0 90.0 0.00 [-k,h,l]
Same cell [k,-h,l]
... [-k,-h,-l]
****
Possible spacegroups:
<C 1 2 1>
<C 2 1 1>
****
P 1 2/m 1 87.5 206.6 87.5 90.0 116.4 90.0 0.00
[-1/2h-1/2k,l,-1/2h+1/2k]
Same cell
[1/2h-1/2k,-l,1/2h+1/2k]
...
[-1/2h+1/2k,-l,-1/2h-1/2k]
****
Possible spacegroups:
<P 1 2 1>
<P 1 21 1>
****
P -1 87.5 87.5 206.6 90.0 90.0 63.6 0.00
[1/2h+1/2k,-1/2h+1/2k,l]
Same cell
[1/2h-1/2k,-1/2h-1/2k,-l]
Same cell
[-1/2h-1/2k,1/2h-1/2k,l]
Same cell
[-1/2h+1/2k,1/2h+1/2k,-l]
#CCP4I TERMINATION STATUS 1
#CCP4I TERMINATION TIME 29 Nov 2018 17:52:27
#CCP4I MESSAGE Task completed successfully
On Thu, 29 Nov 2018 at 17:23, Damodharan Lakshminarasimhan <
[log in to unmask]> wrote:
> Hi Vijyay,
>
> Did you tried with P212121 system?. RCSB has one structure with similar
> unitcell and the corresponding pdb code is 3BMA. If you have not tried then
> I hope it will solve the problem.
>
> Thanks
> damo
>
> On Thu, Nov 29, 2018 at 11:44 AM Vijay Jayaraman <
> [log in to unmask]> wrote:
>
>> Hi all,
>> The data that we collected recently is in space group C 2 2 21 and
>> appears to be twinned. I could not find a twin law which I can use to
>> detwin the data. The R and R free doesn't drop below 0.4 even after
>> multiple rounds of manual and automated refinement. I have also attached
>> the self-rotation function output as a pdf file here. Kindly suggest a
>> solution. Useful details are here:
>>
>> Space group C 2 2 21
>> Unit cell: 92.24 148.78 206.60 90.00 90.00 90.00
>> Maximum resolution: 2.6 Angstrom
>>
>> This is the warning message from the AIMLESS log file:
>>
>> "WARNING: the L-test suggests that the data may be twinned,
>> so the indicated Laue symmetry may be too high
>> Rough estimated twin fraction alpha from cumulative N(|L|) plot 0.151
>> +/-(0.020)
>> Rough estimated twin fraction alpha from 0.141
>> Rough estimated twin fraction alpha from 0.128"
>>
>> Thanks.
>>
>>
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