Dear Eleanor There was a whole CCP4BB thread "[ccp4bb] Problem of data reprocessing with XDS" on this last week (started by Yimin Hu on Oct 2).
Cheers -- Ian On Tue, Oct 8, 2024 at 6:08 PM Eleanor Dodson < 0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > Maybe we need the two BBs to cross fertalise? > E > > On Tue, 8 Oct 2024 at 17:52, Rafael Marques <rafael_mmsi...@hotmail.com> > wrote: > >> Hi Eleanor, >> >> I have been seeing complaints about the new XDS software quite a lot, >> although I do not remember exactly where. If my memory is not failing me, >> it is on the phenixbb. They even released a correction for the updated XDS. >> >> Best wishes >> >> >> >> ______________________________________________________ >> >> Rafael Marques da Silva >> >> PhD Student – Structural Biology >> >> University of Leicester >> >> Mestrando em Física Biomolecular >> Universidade de São Paulo >> >> Bacharel em Ciências Biológicas >> Universidade Federal de São Carlos >> >> phone: +55 16 99766-0021 >> >> * "A sorte acompanha uma mente bem treinada"* >> *________________________________________________* >> ------------------------------ >> *De:* CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> em nome de Eleanor >> Dodson <0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> >> *Enviado:* terça-feira, 8 de outubro de 2024 17:46 >> *Para:* CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK> >> *Assunto:* Re: [ccp4bb] a twinning question.. >> >> I think Gerard has probably hit the jackpot. The data was sent to me by a >> student and here is a bit of the header: >> >> >> >> >> >> >> * OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: >> 105456487_mx32736v69_xGSTPBBRETLGHA00BA54831_scaled_unmerged.mtz * Title: >> From XDS file SCALED_SAD_SWEEP1.HKL, XDS run on 19-Sep-2024 from image* >> >> >> I will check what version of XDS was used then but I suspect it is the >> one recently updated! >> The structure solves quite well in P212121 and refines to ~ 23% >> Not good data - not a perfect structure but probably NOT twinned. >> >> Can someone warn the community about this? >> >> Eleanor >> >> >> On Tue, 8 Oct 2024 at 17:38, Ian Tickle <ianj...@gmail.com> wrote: >> >> PS you'll find a link to a description of all the twinning tests it runs >> on the server home page. >> >> I. >> >> >> On Tue, Oct 8, 2024 at 4:20 PM Ian Tickle <ianj...@gmail.com> wrote: >> >> >> Dear Eleanor >> >> Try submitting it to the STARANISO server? That does a whole slew of >> twinning tests (so you can take your pick from sometimes totally different >> twin fractions from the various tests!). Also it gives you the twin >> fraction rather than having you understand how to use the tests! But I >> agree that the L test is one of the best, and the server uses a variant of >> it which gives more accurate estimates of the twin fraction. >> >> Cheers >> >> -- Ian >> >> >> On Tue, Oct 8, 2024 at 4:01 PM Eleanor Dodson < >> 0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: >> >> I have always had great faith in the L test and other statistics to >> detect twinning.. >> But now I have a puzzling data set. >> Seems to be orthorhombic with a, b and c all different >> One molecule/asymm unit and no NC translation.. >> BUT clear indication of twinning given by second moments, etc.. >> >> I have seen this before when the spacegroup was actually monoclinic and >> the pointless analysis of the two fold axes along a b or c showed one was >> better than the other two and in fact the crystal proved not to be twinned >> when the data was processed as monoclinic.. >> >> But in this case no amount of reprocessing gets rid of the twin indicator >> .. >> Does anyone have any suggestions of why this might be? >> ( The data quality isnt great - 2.5A but the Rmerges are reasonable..) >> Eleanor >> >> >> ------------------------------ >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >> >> >> ------------------------------ >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >> > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## 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/
