Francois, > However, from what you say, I understand that only 2x3 possible > origins with each coordinate being 0 or .5 should be accepted by > reforigin.
No, 4x4 (i.e. the original 4 non-equivalent + 3x4 equivalent to these), specifically: 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 5 0.0000 0.5000 0.5000 6 0.2500 0.7500 0.7500 7 0.5000 0.0000 0.0000 8 0.7500 0.2500 0.2500 9 0.5000 0.0000 0.5000 10 0.7500 0.2500 0.7500 11 0.0000 0.5000 0.0000 12 0.2500 0.7500 0.2500 13 0.5000 0.5000 0.0000 14 0.7500 0.7500 0.2500 15 0.0000 0.0000 0.5000 16 0.2500 0.2500 0.7500 Previously I stated there would be 12 in all but I forgot to include the 4 I had already (i.e. I meant 12 *additional* ones)! These are the same 16 (in a different order) as listed in James' script for F222, however they are not shown there for F23 or F432. My view is that only *non-equivalent* origins (i.e. my original 4) should be listed, since you will probably have to try all the symmetry operators of the space group anyway (including the centring operations of course) in order to bring the molecules into the same a.u.. However there are strictly only 4 *different* origin choices in F222, F23 & F432. > But in my test it accepted all 8 possible combinations of 0 and .5 > that I artificially introduced in my translated test PDBs: > > m...@myps:2fka# grep Frac run.log | sort | uniq > Fractional origin shift: 0.0000 0.0000 0.0000 > Fractional origin shift: 0.0000 0.0000 0.5000 > Fractional origin shift: 0.0000 0.5000 0.0000 > Fractional origin shift: 0.0000 0.5000 0.5000 > Fractional origin shift: 0.5000 0.0000 0.0000 > Fractional origin shift: 0.5000 0.0000 0.5000 > Fractional origin shift: 0.5000 0.5000 0.0000 > Fractional origin shift: 0.5000 0.5000 0.5000 > > Should I be worried? Your 8 are all in my list (+ 8 other possibilities you didn't try), so I would say no. -- Ian 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 i.tic...@astex-therapeutics.com 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
