Since these look like diamond data I’ll note that we have just installed the updated version and will be reprocessing all data from the last run from the end of the week
This may take some time but updated files will become available in Synchweb Best wishes Graeme On 8 Oct 2024, at 17:46, Eleanor Dodson <0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: 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<mailto: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<mailto: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<mailto: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 This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom. ######################################################################## 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/
