> Indeed, I see the peak (69, 180, 180) but I don't find it in > the list > in the log file from Molrep. I thought that list was supposed to be > exhaustive.
Yes you're right, it lists (111,0,180) twice, instead of listing it with its symmetry mate as it seems to do with the other peaks. Also the plot is not well documented for Molrep. I wrote > to the BB a while ago to ask what the contour levels were but no-one > answered. By Googling I found a crystallisation paper where it was > described as "from 0.5 sigma in steps of 0.5 sigma" but that > information appears to have come by word of mouth. Also, is it just > the "north hemisphere", as Claudine put it, that is plotted? Yes, as explained in polarrfn.doc the self-RF always has the symmetry (180-theta, 180+phi, kappa) regardless of the crystallographic symmetry (i.e. even if it's P1). This relates one hemisphere (theta = 0 to 90) to the other (theta = 180 to 90) so there's no point plotting both hemispheres. The self-RF is plotted as a stereographic projection: if you imagine a sphere sitting on a horizontal flat piece of paper with the north pole at the top and the south pole in contact with the paper, then draw lines from the N pole through all the points making up the southern hemisphere until they hit the paper, that gives you the stereographic projection with the S pole in the middle and the equator projected onto the circumference. You could then turn the sphere upside down and draw lines from the S pole (now at the top) through all the points making up the northern hemisphere which gives you the other half of the projection, but as I said for self-RF's they are the same so there's no point. -- 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 [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
