Hi Eleanor, yes, for sufficiently complete datasets a reference dataset is enough. But in serial crystallography, there is typically little overlap between individual data sets. And the data quality is often low.
In my posting I forgot to say that CrystFEL also has a facility to overcome indexing ambiguity. Best wishes, Kay On Fri, 22 Jul 2022 19:02:19 +0100, Eleanor Dodson <[email protected]> wrote: >Surely once you have indexed one crystal, you can use the facility to check >the next ones indexing against the reference - aka pointless? > >On Fri, 22 Jul 2022 at 16:20, Kay Diederichs <[email protected]> >wrote: > >> Hi Monika, >> >> in June we had a summer school at MaxIV, and one of the topics was serial >> crystallography - with lectures and tutorials. Maybe you can talk to the >> people who attended the course, and the organizers, Ana Gonzalez and Thomas >> Ursby, and ask them for help. >> >> It is more difficult to determine the spacegroup in serial >> crystallography, compared to conventional crystallography. This is because >> there are several spacegroups that have an indexing ambiguity >> (non-equivalent ways to index a given diffraction pattern), e.g. P3, P4, >> P6, P321, ..., altogether 38 out of the 65 Sohncke groups . So just merging >> the data blindly may give you "computationally twinned" data. Take a look >> at doi:10.1107/S1399004713025431 . >> >> If you use XDS/XSCALE, you can analyze the scaled but unmerged data with >> xscale_isocluster . >> If you use DIALS, you could use dials.cosym for this purpose. >> >> Best wishes, >> Kay >> >> On Fri, 22 Jul 2022 09:51:14 +0000, Monika Bjelcic < >> [email protected]> wrote: >> >> >Hi, >> > >> >I’m hoping someone can help me how to determine a space group from my >> collection. >> >I did serial crystallography on a crystal that doesn’t have a cryo >> structure. I was able to determine the Point group but for the next step >> I’m stuck. >> > >> >Kind regards, >> >Monika Bjelcic >> >PhD student at BioMAX >> >[cid:[email protected]] >> >MAX IV Laboratory >> >Lund University >> >Postal address: P.O. Box 118, SE-221 00 Lund, Sweden >> >Visiting address: Fotongatan 2, 224 84 Lund, Sweden >> >Mobile: +46-761357994 >> > >> > >> >######################################################################## >> > >> >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/ >> > >######################################################################## > >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/
