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I think these arguments for image conservation and image *use* are well taken. The best source of information of what is going on my be the imgCIF people, - I'd start with Andy Howard and Herbert Bernstein. I think that image data (after detector- and configuration-specific corrections to the raw images that should be quite accurate) might be a good start for such efforts. I also think that this is a *most interesting area* combining X-ray physics and biomolecular refinement. This also kills the idea. Because the NSF will reject any proposal because it has the b-word (bio) in it, and NIH will reject it because it has the p-word (physics) in it. If someone still wants to try, let me know..... Best, BR ----------------------------------------------------------------- The man who follows the crowd will get no further than the crowd. The man who walks alone will find himself in places where no one has been before. ----------------------------------------------------------------- -----Original Message----- From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Jacob Keller Sent: Wednesday, January 20, 2010 9:47 AM To: [log in to unmask] 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: [log in to unmask] *******************************************