317.576 A? Long unit cell axis , did you align this with the rotation axis? See https://mol-xray.princeton.edu/xray0/long_axis.html
> On Apr 16, 2025, at 10:13 PM, Stefan Clarke <[email protected]> wrote: > > [External email - use caution] > > > Dear CCP4 Community, > > I was hoping for some insight into a problem I am having with crystal data I > collected. > > The data was auto-processed with XDS to 2.1Å with the I 1 2 1 space group . > (Unit cell dimensions - 47.39, 80.131, 160.433, 90, 98.3786, 90.) > Running Xtriage in phenix showed the data likely contain translational > pseudosymmetry however, Solvent and Matthews coefficient suggests there is > only one copy of the protein complex in the asymmetric unit. > > > I managed to find a molecular replacement (MR) solution in phenix (using > Phaser) for the protein complex and began refinements. The electron density > map looks good and in agreement with a 2.1Å dataset. However, the refinement > is stuck with high R-work and R-free values above 0.3 suggesting there may be > an issue with the space group of the XDS auto-processed data or with the data. > > I re-processed the data using both HKL2000 and XDS. Both gave C 2 2 21 as the > space group (Unit cell dimensions - 47.458, 317.576, 80.126, 90, 90, 90) and > one copy of the complex is predicted to be in the asymmetric unit. However, I > have not been able to find a MR solution with this new space group or its > enantiomers using Phaser MR in phenix. > > Any suggestions and insight into this problem would be greatly appreciated. > If anything needs to be clarified, I’ll try my best to do so. Thank you in > advance. > > > ######################################################################## > > 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 http://www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by http://www.jiscmail.ac.uk/, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ > <Xtriage Summary (I 1 2 1).PNG><Translational Pseudosymmetry Prediction (I 1 > 2 1).PNG> ######################################################################## 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/
