Hello, I am new to protein x-ray crystallography and recently I acquired some datasets that I have been attempting to solve.
When I process the diffraction data for a particular dataset that is 1.8 Angstroms, I either get P21 or P212121 depending on the processing software I use (DIALS vs HKL2000). I solve both using molecular replacement in PHENIX and the density fits quite well for both. My LLG scores for both solutions were ~1051 and the TFz scores were ~32. The issue is, after modeling waters and being in the later stages of refinement, for both structures my Rfactors remain a bit high for the resolution. For the P212121 structure, they are a little lower Rwork: 0.2351 and Rfree: 0.2861. For the P21 structure, they are Rwork: 0.2371 Rfree: 0.2739. I will say that I believe the density looks slightly better for the P212121 structure, but it is also difficult to compare as they are both good. I am wondering if anybody knows why this may be happening, as well as other statistics/modeling aspects I could investigate in order to figure this out. If some other statistics from processing/modelling or more information is needed to diagnose the issue, I would be happy to provide it here. I just did not want to make my inquiry too long. Thank you in advance for your help. ######################################################################## 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/
