I am asked to test ZANADU which is meant to sort out spacegroup anomalies! Maybe your example can be the test case.. Eleanor
On Fri, 24 Mar 2023 at 14:21, Gianluca Cioci <ci...@insa-toulouse.fr> wrote: > 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 <lijunli...@gmail.com> 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 <jessicafbr...@gmail.com> >> 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 < >> 0000488a26d62010-dmarc-requ...@jiscmail.ac.uk> 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. jon.b.coo...@protonmail.com >>> >>> Sent from Proton Mail mobile >>> >>> >>> >>> -------- Original Message -------- >>> On 21 Mar 2023, 16:43, Gianluca Cioci < >>> 00008d6e5314cb4c-dmarc-requ...@jiscmail.ac.uk> 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 >>> >>> >>> [image: 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 Toulousehttp://www.pict.ipbs.fr/ >>> >>> Tel: +33 (0)5 61 55 97 68 >>> E-mail: ci...@insa-toulouse.fr >>> >>> TBI - INSA Toulouse135 avenue de Rangueil >>> <https://www.google.com/maps/search/135+avenue+de+Rangueil?entry=gmail&source=g> >>> 31077 Toulouse CEDEX 04http://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 >>> >>> ------------------------------ >>> >>> 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 > > -- > 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 Toulousehttp://www.pict.ipbs.fr/ > > Tel: +33 (0)5 61 55 97 68 > E-mail: ci...@insa-toulouse.fr > > TBI - INSA Toulouse > 135 avenue de Rangueil > 31077 Toulouse CEDEX 04http://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/
