Matthews coef. is not made to give you exact answer about number of molecules in the asu. As you rightly say, it is just probability. I’d have been convinced seeing unbiased (before refinement with fifth molecule) diff. electron density map or discontinuous packing in the crystal in the absence of that last molecule. It might be that the fifth molecule occupancy is not 100%. Have it at lower occupancy and see if this will get reflected in the quality of the EDM. Alternatively, refine with and without the fifth molecule. Difference in Rfree could be a good measure here. At resolution of 7 A there is very little to do except few cycles of rigid body refinement. However, the best advice and probably the most hated one is to get better diffracting crystals.
Regards, Vaheh 8-5851 From: [email protected] [mailto:[email protected]] On Behalf Of Sharan Karade Sent: Monday, December 12, 2016 9:56 AM To: [email protected] Cc: [email protected] Subject: Re: [phenixbb] Asymmetric unit content I have calculated Mathews coefficient also, the probability shows five molecules in ASU. But it fails to convince my supervisor. On Mon, Dec 12, 2016 at 6:52 AM, <[email protected]<mailto:[email protected]>> wrote: Compute Matthews coefficient. e.g. using http://www.ruppweb.org/mattprob/default.html Oleg -----Original Message----- From: "Sharan Karade" <[email protected]<mailto:[email protected]>> Sent: Sunday, December 11, 2016 6:05am To: [email protected]<mailto:[email protected]> Subject: [phenixbb] Asymmetric unit content _______________________________________________ phenixbb mailing list [email protected]<mailto:[email protected]> http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected]<mailto:[email protected]> all, I have solved the structure in C121 space group, having five molecules in asymmetric unit, my supervisor have doubt about the fifth molecule becoz of poor density fit, if i delete the fifth molecule, there is a space for the molecule and crystal is not continuous, i calculated difference map from Phenix by deleting fifth molecule and got the Map showing presence of molecule. My supervisor want me to get SetMet data, but crystals are diffracting poor (7A). Is there any way to convince my guide. advance thanks for valuable suggestions. -- Sharan C/O Dr. J V Pratap Senior Research Fellow, CSIR-Central Drug Research Institute, Lucknow Oleg Borbulevych, Ph.D. Staff Scientist QuantumBio, Inc. 2790 W. College Ave. State College, PA 16801 E-mail: [email protected]<mailto:[email protected]>, [email protected]<mailto:[email protected]> Linkedin Professional Profile: http://www.linkedin.com/pub/oleg-borbulevych/22/454/b80 -- Sharan C/O Dr. J V Pratap Senior Research Fellow, CSIR-Central Drug Research Institute, Lucknow 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.
