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Hi Eleanor, Hi All, As suggested by Andrew (thanks!), I've switched off the NCS in Phaser and this gave a solution in C2 (a=66.2 b=83.9 c=66.2 90 98.7 90) that refines much better than the others (R=0.32/0.39). Still, I am not 100% convinced this is the correct cell/spacegroup... but it's a good starting point to continue the investigation. Thanks to all for your help ! GIA Le 22/03/2023 à 07:10, Eleanor Dodson a écrit : > You have tried all spacegroups within point groups? P2 p21 c222 c2221?. > > On Wed, 22 Mar 2023 at 03:01, Lijun Liu <[log in to unmask]> wrote: > > If data processing to be ok and all possible monoclinic and > orthorombic SG gave unreasonable high Rs, maybe good to give a try > with p1 space group? Since the p-lattice indexing gave same a and > b also very close alpha and beta, it could not exclude the > possibility of p1 then twinned (also together with ncs and tNCS) > to show higher symmetry? > > Sent from my iPhone > >> On Mar 21, 2023, at 1:25 PM, Jessica Bruhn >> <[log in to unmask]> wrote: >> >> >> Hi Gianluca, >> >> Have you checked for diffraction anisotropy problems? It might be >> worth running it through the STARANISO webserver: >> https://staraniso.globalphasing.org/cgi-bin/staraniso.cgi. >> Anisotropy can make your data look twinned and elliptical >> truncation can help improve maps. >> >> Good luck! >> >> Best, >> Jessica >> >> On Tue, Mar 21, 2023 at 11:17 AM Jon Cooper >> <[log in to unmask]> wrote: >> >> Hello, can you give us a screenshot of a diffraction image, >> with the caveat that they never look all that good with >> fine-slicing, still it might help ;-0 Also, an idea of the >> R-merge, R-meas, CC-half in some of those space groups. >> >> Best wishes, Jon Cooper. [log in to unmask] >> >> Sent from Proton Mail mobile >> >> >> >> -------- Original Message -------- >> On 21 Mar 2023, 16:43, Gianluca Cioci < >> [log in to unmask]> wrote: >> >> >> Dear All, >> >> I have collected a dataset from a small protein >> diffracting at 2.7A resolution, here is the space-group >> determination from XDS: >> >> * 44 aP 0.0 66.3 66.3 83.9 >> 90.2 90.1 98.7 >> * 31 aP 1.2 66.3 66.3 83.9 >> 89.8 90.1 81.3 >> * 14 mC 1.3 86.4 100.6 83.9 >> 90.0 90.2 90.0 >> * 34 mP 2.9 66.3 83.9 66.3 90.2 >> 98.7 90.1 >> * 13 oC 3.7 86.4 100.6 83.9 >> 90.0 90.2 90.0 >> * 10 mC 4.9 100.6 86.4 83.9 89.8 >> 90.0 90.0 >> >> Clearly, something weird is going on... >> >> The structure can be solved in C2/P21/C2221 with >> different number of molecules in the AU, with Phaser >> complaining about strong tNCS modulation. >> >> However the maps look bad and the structure is impossible >> to refine (Rfact > 0.5) in all the space-groups that I >> have tried so far... >> >> Thanks in advance for any advice on how to rescue these >> data ! >> >> Cheers, >> >> GIA >> >> >> Click to zoom the image >> >> >> -- >> Dr. Gianluca CIOCI >> Toulouse Biotechnology Institute (TBI) >> http://www.toulouse-biotechnology-institute.fr/en/research/enzyme-molecular-engineering-and-catalysis/cimes.html >> PICT - Plateforme Intégrée de Criblage de Toulouse >> http://www.pict.ipbs.fr/ >> >> Tel: +33 (0)5 61 55 97 68 >> E-mail:[log in to unmask] >> >> TBI - INSA Toulouse >> 135 avenue de Rangueil <https://www.google.com/maps/search/135+avenue+de+Rangueil?entry=gmail&source=g> >> 31077 Toulouse CEDEX 04 >> http://www.toulouse-biotechnology-institute.fr >> >> >> ------------------------------------------------------------------------ >> >> To unsubscribe from the CCP4BB list, click the following >> link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 >> <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 >> <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 >> <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 > <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 > <https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> > -- Dr. Gianluca CIOCI Toulouse Biotechnology Institute (TBI) http://www.toulouse-biotechnology-institute.fr/en/research/enzyme-molecular-engineering-and-catalysis/cimes.html PICT - Plateforme Intégrée de Criblage de Toulouse http://www.pict.ipbs.fr/ Tel: +33 (0)5 61 55 97 68 E-mail:[log in to unmask] TBI - INSA Toulouse 135 avenue de Rangueil 31077 Toulouse CEDEX 04 http://www.toulouse-biotechnology-institute.fr ######################################################################## 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/