I agree with Bernhard -- both on the soundness of the idea and on
the difficulty in finding the right home for it in NSF or NIH, but
I would suggest giving it a try. -- Herbert
=====================================================
Herbert J. Bernstein, Professor of Computer Science
Dowling College, Kramer Science Center, KSC 121
Idle Hour Blvd, Oakdale, NY, 11769
+1-631-244-3035
y...@dowling.edu
=====================================================
On Wed, 20 Jan 2010, Bernhard Rupp wrote:
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.
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-----Original Message-----
From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Jacob
Keller
Sent: Wednesday, January 20, 2010 9:47 AM
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
*******************************************
