[phenixbb] Raw data.....

Jrh jrhelliwell at gmail.com
Sat Oct 24 00:13:49 PDT 2015

Good morning Tim,
Overnight thoughts:

Another aspect that seems to me to be accelerating now is the use of the diffuse scattering in MX structure AND dynamics analysis. There are several really nice papers in the last year. I post this on the Phenixbb because the drive forward on this is linked to Phenix. 
My point obviously is that this involves the whole diffraction pattern. 
I recognise that raw diffraction data measured for 'conventional crystal structure analysis', to use a term, may not be ideal but nevertheless these papers show that analysis is developing and so, at the Beamline, if diffuse scattering is evident it seems to me not so burdensome to add a data sweep with stronger exposures and a smaller beam (ie to minimising obscuring the diffuse by the Bragg). 

Also, just to mention, to add to my last message to you, I could mention specifically the very important initiative taken by Wladek Minor at Virginia within the US Big Data new funding. He already has a portal to 2800 raw data sets. At Utrecht Loes Kroon Batenburg and Toine Schreurs have shown what can be done with personal weblinks to raw data these last three years. And of course the US Structural Genomics centres pioneered much of this too.


Emeritus Prof John R Helliwell DSc_Physics 
FInstP FRSC FRSB Fellow of the ACA
Emeritus Member of the British Biochemical Society
School of Chemistry, University of Manchester, M13 9PL, UK.

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