Many thanks to all for the prompt and great inputs. Best regards, Andre. Em seg, 1 de jul de 2019 às 10:32, Eleanor Dodson < 0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> escreveu:
> 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> > 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] On Behalf Of >> > Tim Grüne >> > Sent: Monday, July 01, 2019 15:19 >> > To: 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 > -- 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
