Francois, the possible non-equivalent alternate origins for F432 are:
1 0.0000 0.0000 0.0000
2 0.2500 0.2500 0.2500
3 0.5000 0.5000 0.5000
4 0.7500 0.7500 0.7500
plus of course the symmetry-equivalent origins generated from these 4 by
the space-group centring (F) translations:
0.0000 0.5000 0.5000
0.5000 0.0000 0.5000
0.5000 0.5000 0.0000
So there will be 12 in all, which I think include the ones you
mentioned.
If you're going by
http://www.ccp4.ac.uk/dist/html/alternate_origins.html then you should
be aware of a very recent BB discussion in which it was pointed out that
the entries for F222, F23, F432 and possibly others are incomplete.
Eleanor has given me the task of checking & correcting this particular
documentation, until then don't trust it!
Of course you shouldn't trust reforigin either, just as you shouldn't
trust any program until you have verified that the results are sensible,
but I think in this particular the fault doesn't lie with reforigin.
Cheers
-- Ian
> -----Original Message-----
> From: owner-ccp...@jiscmail.ac.uk [mailto:owner-ccp...@jiscmail.ac.uk]
On
> Behalf Of Francois Berenger
> Sent: 27 January 2010 06:50
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: reforigin on 2FKA
>
> Hello,
>
> I am playing with ccp4's reforigin to verify some MR solutions.
>
> If I translate a copy of the pdb.org's PDB 2FKA (from spacegroup F432)
> by +/-0.5 fractional in any unit cell direction, then reforigin will
> find back this translation and consider it as valid for this
spacegroup.
>
> But for this spacegroup I should find only (0,0,0) or (1/2,1/2,1/2)
> as possible alternate origins.
>
> Does this mean that I can't trust reforigin and that I must filter
> out its results to retain only the valid ones?
>
> Thanks,
> Francois.
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