No attachments Lande Fu? Your C2221 cell is pretty obviously related to the orthorhombic one. (a b c )-C2221 ~ (2b 2c a)P212121 The cell volume of C2221 cell is ~ 4 x P212121 cell. - 8 symmetry related copies for C2221 and 4 for P212121 so if there are 2 molecules in P212121 ASU you expect 4 in the C2221 ASU.
I would reindex your P212121 cell as k l h then change coordinates to Y,X,X ( or probably easier just run MR again against the reindexed data) Then place those coordinates in the C2221 cell, do a bit of refinement, and look for the next pair. I dont understand this "iFor fractional coordinate, it is 1/2 ".. Can you run MOLREP for the C2221 data set and send the log - phaser logs are far too verbose! Eleanor On Fri, 21 Jul 2023 at 14:45, Jon Cooper < 0000488a26d62010-dmarc-requ...@jiscmail.ac.uk> wrote: > Hello again, the R- and R-free are pretty high so there might be a problem > with the space group or you may not have found all the molecules in the > asymmetric unit. Are there big gaps in the packing with electron density to > suggest additional molecules? Have you tried the option to input the > current solution as a starting structure to see if the MR finds any more > subunits. Is there any flexibility within your structure which could lead > to domains having different orientations or visibility in your map? Can the > model be split further into domains? The diffraction pattern does show a > fair amount of splitting. MOSFLM might even be able to get additional > lattices for you. I haven't done this stuff for a bit so others will know > more about DIALS, etc ;-0 It would be good to see the results of twinning > tests, if you have any. The one from CTRUNCATE, if you have it, is quite > good. > > Best wishes, Jon Cooper. jon.b.coo...@protonmail.com > > Sent from Proton Mail mobile > > > > -------- Original Message -------- > On 21 Jul 2023, 04:10, Lande < > 00008bc2565720d4-dmarc-requ...@jiscmail.ac.uk> wrote: > > > Dear Eleanor and Jon, > > Thank you for your replies. My good datasets are in P212121 space group > and unit cell 56.67 60.53 67.51 90.00 90.00 90.00 ,2 copies in ASU. The > tNCS one is in C2221 space group and unit cell 122.32 134.88 55.45 90.00 > 90.00 90.00. Matthews suggests 4 copies and I tried 4-6 copies to search > in phaser (only 4 copies in solutions). For fractional coordinate, it is > 1/2 and the Rfree/Rwork is 0.4877/0.4466. This is another topic I can > hardly found in modern crystallography textbooks...... > > Here I also attached the self rotaion fuction. I guess there might be 8 > peaks but honestly I have no idea how to read those graphs. There is > another screenshot of "more tNCS" image. > > Many thanks to your help. > > regards, > Lande Fu > > > ------------------------------ > > 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/
