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 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/
