hi folks I’ve been away from data processing for a while, but am I alone in thinking that scaling to ~0.6 CC 1/2 cutoff might be ignoring a lot of useful data? I seem to remember that AutoProc and xia2.multiplex use a default of >= 0.3.
Harry > On 7 Sep 2022, at 19:46, Matt McLeod <mjmcleo...@gmail.com> wrote: > > Hi everyone, > > I have a series of datasets at 253K (~2.0A), 273K (2.0A), 293K (2.0A), 313K > (2.2A) and I am curious as to the details in determining B-factors. > > I have treated these datasets more-or-less identically for comparison's sake. > I used DIALS to index, integrate, and scale the data. I scaled the data to > a ~0.6 CC1/2 cutoff. > > After fully refining the datasets, there is an odd trend with respect to > temperature (from what has been previously published) and I assume that this > is because of "behind-the-scenes" computation rather than a biophysical > observation. The B-factors slightly decrease from 252-293K, and then > significantly drop at 313K. The maps look pretty well identical across the > datasets. > > 253K - 53.8 A^2 > 273K - 48.4 A^2 > 293K - 45.5 A^2 > 313K - 18.6 A^2 > > I compared the wilson intensity plots from DIALS scaling for 273K and 313K > and they are very comparable. > > I am looking for suggestions as to where to look at how these b-factors are > selected or how to validate that these B-factor are or are not accurate. > Also, any relevant literature would be welcomed. From what I have read, > there is a general trend that as T increase, the atoms have more thermal > energy which raises the b-factors and this trend is universal when comparing > datasets from different temperatures. > > Thank you and happy to supply more information if that is helpful, > Matt > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing > list hosted by www.jiscmail.ac.uk, terms & conditions are available at > https://www.jiscmail.ac.uk/policyandsecurity/ ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
