Hi Graeme good to know that I haven’t forgotten everything.
Rgarding the data collection - I don’t think the OP mentioned how many crystals were used in the data collection (unless, of course, I’ve been reading even less carefully than normal…). Harry > On 8 Sep 2022, at 10:29, Winter, Graeme (DLSLtd,RAL,LSCI) > <00006a19cead4548-dmarc-requ...@jiscmail.ac.uk> wrote: > > Hi Harry, > > You’re not wrong - “conventional wisdom” these days is pointing to CC of > about 0.3 but I suspect that the difference is pretty modest in general > > However, in the case, the difference could have an impact as the higher > resolution reflections may have something to say about the overall B factors > > I also wondered about the order of the data collection in this case, since > there will probably be a certain amount of radiation damage across this > number of data sets at non-cryo temperatures > > Best wishes Graeme > >> On 8 Sep 2022, at 10:21, Harry Powell >> <0000193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: >> >> 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/ > > > -- > This e-mail and any attachments may contain confidential, copyright and or > privileged material, and are for the use of the intended addressee only. 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