Thank you, Garib, Ethan, Robbie and Matthias, It was indeed chirality issue. RTFLog file is as important as RTFManual.
Regards, Vaheh Oganesyan www.medimmune.com -----Original Message----- From: Ethan A Merritt [mailto:[email protected]] Sent: Monday, March 31, 2014 3:25 PM To: Oganesyan, Vaheh Cc: [email protected] Subject: Re: [ccp4bb] SO4 geometry On Monday, 31 March, 2014 19:01:33 Oganesyan, Vaheh wrote: > Colleagues, > > Sorry to bother for something really minor. The Refmac usually always > recognizes tetrahedral SO4 groups and there were no problems related to its > geometry. Two attached files demonstrate SO4 geometry before and after > refinement. Would you be able to point me to mistake I’m doing? Apart from any question of geometry, I conclude from the B factors >> 100 that refmac doesn't think the sulfate belongs there. As to geometry - the refmac log file should contain mention of whatever target was problematic. I would guess that the chiral volume has the wrong sign. Ethan > Thank you. > > Regards, > > Vaheh Oganesyan, PhD To the extent this electronic communication or any of its attachments contain information that is not in the public domain, such information is considered by MedImmune to be confidential and proprietary. This communication is expected to be read and/or used only by the individual(s) for whom it is intended. If you have received this electronic communication in error, please reply to the sender advising of the error in transmission and delete the original message and any accompanying documents from your system immediately, without copying, reviewing or otherwise using them for any purpose. Thank you for your cooperation. To the extent this electronic communication or any of its attachments contain information that is not in the public domain, such information is considered by MedImmune to be confidential and proprietary. This communication is expected to be read and/or used only by the individual(s) for whom it is intended. If you have received this electronic communication in error, please reply to the sender advising of the error in transmission and delete the original message and any accompanying documents from your system immediately, without copying, reviewing or otherwise using them for any purpose. Thank you for your cooperation.
