Dear CCP4ers, many thanks to all of you who replied to my request!
I wish you a Merry Christmas and a Happy New Year! Dirk. -------- Forwarded Message -------- Subject: [ccp4bb] Calculation of generalised R-factor? Date: Tue, 20 Dec 2016 14:47:00 +0100 From: Dirk Kostrewa <kostr...@genzentrum.lmu.de> Reply-To: Dirk Kostrewa <kostr...@genzentrum.lmu.de> To: CCP4BB@JISCMAIL.AC.UK 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 ******************************************************* -- ******************************************************* 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 *******************************************************
