 |
 |
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: [log in to unmask] [mailto:[log in to unmask]] On > Behalf Of Francois Berenger > Sent: 27 January 2010 06:50 > To: [log in to unmask] > 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 [log in to unmask] 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