The value for the Hamilton test is written by Refmac as the weighted R-factor. There was a follow-up paper that showed that you shouldn’t use the normal R-factor for the Hamilton test.
PDB_REDO does the Hamilton test automatically, but you can also feed two Refmac logfiles to the bselect program to do your own Hamilton test. Cheers, Robbie Sent from my Windows 10 phone Van: Keller, Jacob<mailto:kell...@janelia.hhmi.org> Verzonden: dinsdag 20 december 2016 14:23 Aan: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Onderwerp: Re: [ccp4bb] Calculation of generalised R-factor? I'd be interested as well. JPK -----Original Message----- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Dirk Kostrewa Sent: Tuesday, December 20, 2016 8:47 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Calculation of generalised R-factor? Dear CCP4ers, I want to check the validity of the refinement of anisotropic B-factors vs. TLS + isototropic B-factors using the Hamilton R-value ratio test as described in Ethan Merritt's paper "To B or not to B", Acta Cryst. D, Vol 68, pp 468. This test uses the generalised R-factors (assuming unit weights), RG=(Sum(Fo-Fc)^2/Sum(Fo)^2)^1/2. Although Hamilton wrote that at the end of refinement, one could also use the similar ratio of the usual R-factors, I really would like to check the ratio of the RG-values after refinement. As far as I can see, this value is not reported by the usual refinement programs. Is there a program that reads an mtz file with Fo and refined Fc and just calculates RG? Best regards, Dirk. -- ******************************************************* Dirk Kostrewa Gene Center Munich, A5.07 Department of Biochemistry Ludwig-Maximilians-Universität München Feodor-Lynen-Str. 25 D-81377 Munich Germany Phone: +49-89-2180-76845 Fax: +49-89-2180-76998 E-mail: kostr...@genzentrum.lmu.de WWW: www.genzentrum.lmu.de<http://www.genzentrum.lmu.de> *******************************************************
