But then you would loose the info on the solvent mask parameters. These are only implicitly stored in FC_ALL. These values too are things to get from data.json.
Cheers, Robbie On 1 Jul 2019 15:31, Eleanor Dodson <eleanor.dod...@york.ac.uk> wrote: Old program RSTATS would give r factor.. But easist to run 0 cycles of REFMAC - at least then you know what the scaling algorithm might be.... Eleanor On Mon, 1 Jul 2019 at 14:22, Robbie Joosten <robbie_joos...@hotmail.com<mailto:robbie_joos...@hotmail.com>> wrote: If you are using SFTOOLS you might as well use the CORREL function to calculate things. Datamining is easier though. Every PDB-REDO entry has a data.json file that has all the numbers you need. Cheers, Robbie > -----Original Message----- > From: CCP4 bulletin board > [mailto:CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>] On Behalf Of > Tim Grüne > Sent: Monday, July 01, 2019 15:19 > To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> > Subject: Re: [ccp4bb] R values from an .mtz file containing Fobs and Fcalc > > Dear Andre, > > easiest would be to select the FP and FC_ALL with sftools, write out the > values to a text file and calculate the R-value with a scripting language like > awk. > > Best, > Tim > > Am 01.07.2019 15:02, schrieb Andre LB Ambrosio: > > Dear colleagues, > > > > Can a CCP4 program calculate r_work and r_free directly from a .mtz > > file containing FP and FC_ALL (from PDB_REDO)? this without inputing > > the matching .pdb file and ideally using a commando line. > > > > Many thanks in advance, > > > > -- > > > > Andre LB Ambrosio > > > > ------------------------- > > > > To unsubscribe from the CCP4BB list, click the following link: > > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > > -- > -- > Tim Gruene > Head of the Centre for X-ray Structure Analysis Faculty of Chemistry > University of Vienna > > Phone: +43-1-4277-70202 > > GPG Key ID = A46BEE1A > > ########################################################## > ############## > > 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 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
