This is a problem not properly addressed - if you generate your
FreeRflags in the highest possible Laue group for a system - eg P6/mmm
if you SG is trigonal, then add these to the lower symmetry reflection
list you are safe. It really should be done at the pointless stage but
it isnt..
Here is a script I used - rather messy but it works
Eleanor
On 07/04/2011 03:02 PM, Peter Vidani wrote:
> Hi all,
>
>
> I am worried about mixing working and free reflexions during TWIN refinement.
>
> Is there any keyword in UNIQUEIFY to generate a R-free flag in the case of twinning?
> I mean in that way that the possible twinning operators are taken into account for a following
> refmac job using the TWIN keyword.
>
> I couldn't find any information in the UNIQUEIFY, REFMAC or TWINNING manual.
>
> Thank you
>
> Peter Vidani
Here is an exaple
How to generate suitable FreeRflags for twinned data
1) change spacegroup to highest possible Laue group and only keep FreeRflag
mtzutils hklin1 /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1.mtz
symm P213
include FreeRflag
Symm goes from P212121 to P213
2) cad all data in the new spacegroup - the asymm unit limits will now be cubic
and FreeRflags restricted to cubic ones
cad hklin1 /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1-P213.mtz
hklout JGdUTPase1_9_reindex1-P213limited.mtz
LABIN FILE 1 ALLIN
end
3) Use cad to extend this file to have data with the pointgroup P222 limits (ie h>0,k>=0,l>=0
cad HKLIN1 /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1-P213limited.mtz
HKLOUT /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1-P213extended.mtz
outlim spacegroup P222
labin file 1 ALL
end
4) change spacegroup in output mtz to true space group
mtzutils hklin1 /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1-P213extended.mtz
HKLOUT /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1-P212121FreeR.mtz
symm P212121
end
Get rid of Free R flag from the original data set
mtzutils hklin1 /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1.mtz
hklout /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1-noFree.mtz
exclude FreeRflag
end
cad together the P212121 data without FreeRflag, and add the new FreeRflag
where all cubic equivalences will have the same setting
cad HKLIN1 /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1noFree.mtz
HKLIN2 "/y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1-P212121FreeR.mtz
HKLOUT /y/people/ccp4/projects/mariaH/JGdUTPase1_9_reindex1-P212121-FreeP213.mtz"
labi file 1 allin
labi file 2 allin
end
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