All- I've written a program which reads all the space-group info in syminfo.lib (in order to generate Cheshire groups - currently syminfo.lib only contains the limits of the Cheshire cell - it doesn't list the elements of the group which is what I need). However I'm running into a problem: s/r MSYMLB3 chokes on this line for SG 2005:
basisop y,-1/2*x+z,1/2*x The SG 2005 entry 'A 2 1 1' doesn't make any sense because it is A centred with unique axis A & there's no such space group in IT (the symop.lib entry also appears to be garbage). IMO the current entry in syminfo for 'A 1 2 1' should be changed to 'symbol ccp4 2005' and the current entry for 'A 2 1 1' (ccp4 2005) deleted. The SG 2005 'A 2 1 1' in symop should be changed accordingly, i.e. to 'A 1 2 1'. A search of the PDB for SG 'A 2' reveals only 2 structures: 1MBS and 1BM3 (both of which are actually 'A 1 2 1' - which I think proves my point!). Cheers -- Ian ******************************************** Ian J. Tickle, DPhil. Director of X-ray Technology Astex Therapeutics Ltd 436 Cambridge Science Park Milton Road, Cambridge CB4 0QA, UK Tel: +44(0)1223 226214 Fax: +44(0)1223 226201 www.astex-therapeutics.com 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
