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:[log in to unmask]] On Behalf Of
Jacob Keller
Sent: Wednesday, January 20, 2010 12:47 PM
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]
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