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: [email protected] [mailto:[email protected]]
On
> Behalf Of Francois Berenger
> Sent: 27 January 2010 06:50
> To: [email protected]
> 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.
Disclaimer
This communication is confidential and may contain privileged information
intended solely for the named addressee(s). It may not be used or disclosed
except for the purpose for which it has been sent. If you are not the intended
recipient you must not review, use, disclose, copy, distribute or take any
action in reliance upon it. If you have received this communication in error,
please notify Astex Therapeutics Ltd by emailing
[email protected] and destroy all copies of the message and any
attached documents.
Astex Therapeutics Ltd monitors, controls and protects all its messaging
traffic in compliance with its corporate email policy. The Company accepts no
liability or responsibility for any onward transmission or use of emails and
attachments having left the Astex Therapeutics domain. Unless expressly
stated, opinions in this message are those of the individual sender and not of
Astex Therapeutics Ltd. The recipient should check this email and any
attachments for the presence of computer viruses. Astex Therapeutics Ltd
accepts no liability for damage caused by any virus transmitted by this email.
E-mail is susceptible to data corruption, interception, unauthorized amendment,
and tampering, Astex Therapeutics Ltd only send and receive e-mails on the
basis that the Company is not liable for any such alteration or any
consequences thereof.
Astex Therapeutics Ltd., Registered in England at 436 Cambridge Science Park,
Cambridge CB4 0QA under number 3751674
