Yes - I read that but didn't attach pseudo-twinning problems to it.. E On Tue, 8 Oct 2024 at 18:18, Ian Tickle <ianj...@gmail.com> wrote:
> > 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/
