Jacob- Based on your question, you would likely be interested in doing some literature searches for the pioneering work of George Phillips and the utilization of diffuse scattering information. What you are thinking about has already been broached - nearly 20 yrs ago. It is likely that a revisitation of this topic could be fruitful in certain cases.
Best regards, Steve -----Original Message----- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Jacob Keller Sent: Wednesday, January 20, 2010 12:47 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Refining against images instead of only reflections Dear Crystallographers, One can see from many posts on this listserve that in any given x-ray diffraction experiment, there are more data than merely the diffraction spots. Given that we now have vastly increased computational power and data storage capability, does it make sense to think about changing the paradigm for model refinements? Do we need to "reduce" data anymore? One could imagine applying various functions to model the intensity observed at every single pixel on the detector. This might be unneccesary in many cases, but in some cases, in which there is a lot of diffuse scattering or other phenomena, perhaps modelling all of the pixels would really be more true to the underlying phenomena? Further, it might be that the gap in R values between high- and low-resolution structures would be narrowed significantly, because we would be able to model the data, i.e., reproduce the images from the models, equally well for all cases. More information about the nature of the underlying macromolecules might really be gleaned this way. Has this been discussed yet? Regards, Jacob Keller ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program Dallos Laboratory F. Searle 1-240 2240 Campus Drive Evanston IL 60208 lab: 847.491.2438 cel: 773.608.9185 email: j-kell...@northwestern.edu ******************************************* Notice: This e-mail message, together with any attachments, contains information of Merck & Co., Inc. (One Merck Drive, Whitehouse Station, New Jersey, USA 08889), and/or its affiliates Direct contact information for affiliates is available at http://www.merck.com/contact/contacts.html) that may be confidential, proprietary copyrighted and/or legally privileged. It is intended solely for the use of the individual or entity named on this message. If you are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system.
