Dear Murpholino, What was the reason of trying all these different processing methods? I, and I guess most other crystallographers will process the data using a standard procedure and if the results are good, will not try a myriad of other processing methods. If it is to get most out of a poorly diffracting crystal, I would go for the data set with the best resolution, completeness and statistics. If it is to better see a poorly defined ligand, you have to be careful. You may be selecting the data set who's noise best resembles the ligand, which you dearly want to see, but which is not there. The twilight server provides lots of examples of what will happen then. So also here, I would select the data set based on resolution, completeness and statistics. Alternatively, you could see which data set gives the best Rfree after a few rounds of refinement.
Best, Herman Von: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> Im Auftrag von Murpholino Peligro Gesendet: Mittwoch, 27. Oktober 2021 19:59 An: CCP4BB@JISCMAIL.AC.UK Betreff: Re: [ccp4bb] what would be the best metric to asses the quality of a mtz file? So... how can I get a metric for noise in electron density maps? First thing that occurred to me open in coot and do validate->difference map peaks-> get number of peaks (is this scriptable?) or Second phenix.real_space_correlation detail=residue file.pdb file.mtz Thanks again El mié, 27 de oct. de 2021 a la(s) 10:52, vincent Chaptal (vincent.chap...@ibcp.fr<mailto:vincent.chap...@ibcp.fr>) escribió: Hi, It's hard to find a single metric... Ultimately, the quality of electron density maps, lower noise in fo-fc? Best Vincent Le 27/10/2021 à 17:44, Murpholino Peligro a écrit : Let's say I ran autoproc with different combinations of options for a specific dataset, producing dozens of different (but not so different) mtz files... Then I ran phenix.refine with the same options for the same structure but with all my mtz zoo What would be the best metric to say "hey this combo works the best!"? R-free? Thanks M. Peligro ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> -- Vincent Chaptal, PhD Director of GdR APPICOM Drug Resistance and Membrane Proteins Lab MMSB -UMR5086 7 passage du Vercors 69007 LYON FRANCE +33 4 37 65 29 01 http://www.appicom.cnrs.fr<http://www.appicom.cnrs.fr> http://mmsb.cnrs.fr/en/<http://mmsb.cnrs.fr/en/> ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<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<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/
