> I’ve been told that the Rfree factor in the last shell are too high. > that's rubbish. You can not judge the absolute value without looking at the data and the model. If you have a certain amount of disorder, smearing, freezing effects, ice rings, and/or diffuse scatter, your Rfree will be higher than average. And it may be impossible to model this. If you have very clean data, your Rfree will be lower than average.
Of course, it may be possible to improve the model, but if you have done everything you can to improve it, and perhaps enlisted the advice of an experienced macromolecular crystallographer and can just not seem to improve it further, it is probably not improvable. You should also table the CC1/2 overall and for the highest resolution shell to make sure the data there is not too noisy. If the model is as good as you can get it for the data you have, the only improvement you could make is collect better data. Mark J van Raaij Dpto de Estructura de Macromoleculas Centro Nacional de Biotecnologia - CSIC calle Darwin 3 E-28049 Madrid, Spain tel. (+34) 91 585 4616 http://wwwuser.cnb.csic.es/~mjvanraaij Section Editor of Acta Crystallographica F, Structural Biology Communications http://journals.iucr.org/f/ > On 16 Apr 2019, at 18:57, Jan van Agthoven <janc...@gmail.com> wrote: > > Hi everyone, > I’m trying to publish two structures at 3.1Å resolution with the following > refinement statistics: > > Resolution range (Å) 49.2-3.1 > 49.3-3.1 > Rfactor (%) 24.0 (32.4) > 23.4 (32.0) > Rfree (%) 26.6 (29.2) > 26.3 (31.6) > > Data collection > Completeness 100 (100) > 100 (100) > > Redundancy 6.9 (7.0) > 6.2 (6.3) > > Molecules in asymmetric unit 1 > 1 > > Average I/σ 14.1 (1.7) > 15.3 (2.0) > > Rmerge (%) 14.9 (100) > 12.7 (100) > > Rmeas (%) 16.2 (100) > 13.9 (100) > > Rsym (%) 6.2 (68.6) > 5.5 (57.1) > Wilson B-factor 65.6 > 62.7 > > Does anyone know how I can improve these Rfree factors other then cutting the > resolution, which already is rather low? > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > <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
