"Very decent" means different things to different people. Is your Rmerge < 20% in the 0.84 Å shell ? If so that's a small molecule quality data set and something like that should solve relatively straightforwardly with e.g. SHELXT. However the classical program would be SHELXD and perhaps a CPU day or three (speaking from recent experience with data that did not go quite as far).
If it doesn't solve, then there's probably something interesting about the data. P3x 1 2 is a rare space group in both protein world and small molecule world. I would suggest checking for signs of twinning and dropping back to point group 3. You should not be surprised if your bulk solvent content is almost non-existent and you have 5 molecules in the asymmetric unit. Cheers Phil Jeffrey Princeton ________________________________________ From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Kristof Van Hecke [kristofrg.vanhe...@gmail.com] Sent: Thursday, August 02, 2018 8:53 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Structure solution - hexapeptide Dear all, I’m trying to solve a structure of a (modified) hexapeptide: - inhouse (very decent) data up to 0.8 Angstrom - average redundancy = 10 - according to the Matthews coefficient of 1.88 with 34.77 %solvent, there should be 3 Nmol/asym - ‘large’ unit cell of about a=54, b=54, c=12 - SG = P3(1)12 or P3(2)12 As there’s (presumably) only C, H, N and O in the structure, I’m not able to solve this via Direct Methods, Charge Flipping etc,. Trying MR (with Phaser) doesn’t give any results either, as there’s hardly any homologous models Has anyone encountered a similar problem please, and could provide any possible solutions? (building in heavy atoms isn’t my first option at the moment,. ) Thank you very much Regards Kristof ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
