Hi Fellows/Garib,
I notice unexplained discrepancies between the PDB validation report and the Refmac log file: a. If I set in 'Monitoring and Output Options' the angle sigma for the log output reporting option to the PDB 5 sigma cutoff, I get zero angle deviations (i.e., no angle deviation printout at all in the log), even at improbably low sigma levels such as 2.0 or 1.0 monitor MANY torsion 5.0 distance 5.0 angle 1.0 plane 5.0 b. PDB informs me that there are up to 10 sigma outliers on multiple (and almost exclusively) ARG N-C-N angles (how to fix this we address later). Garib, I can send you a link to the complete log, below the header for versions (windows) : #CCP4I VERSION CCP4Interface 8.0.005 #CCP4I SCRIPT LOG refmac5 #CCP4I DATE 20 Oct 2022 13:17:07 #CCP4I USER 'UNKNOWN' #CCP4I PROJECT data_mono #CCP4I JOB_ID 13 #CCP4I SCRATCH C:/Users/br/AppData/Local/Temp #CCP4I HOSTNAME BR-WORK #CCP4I PID 10064 <B><FONT COLOR="#FF0000"> <hr><font size="-5"><br></font> </FONT></B> <B><FONT COLOR="#FF0000"> ############################################################### ############################################################### ############################################################### ### CCP4 8.0.005: Refmac version 5.8.0352 : 05/31/22## ############################################################### Thx, BR ----------------------------------------------------------------- Bernhard Rupp k.k. Hofkristallamt 001 (925) 209-7429 +43 (676) 571-0536 <mailto:b...@ruppweb.org> b...@ruppweb.org <mailto:hofkristall...@gmail.com> hofkristall...@gmail.com <http://www.hofkristallamt.org/> http://www.hofkristallamt.org/ ----------------------------------------------------------------- Doors and corners - that's where they get you ----------------------------------------------------------------- ######################################################################## 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/
