Hi Christian,
I did an anisotropic refinement with the gui for a 1.6 Ang. structure I think this is quite O.K. as the R-values seems to be reasonable(14/18.8).
The R-factors are looking ok indeed.
But for comparison I want exclude waters and hydrogens explicitly from the anistropic refinement. One could do this in the command line mode via adp.individual.anisotropic ="not water and not element H. I started from the gui and modified the .eff directly by icnluding: adp { individual { isotropic = None anisotropic = "not water and not element H"
In the output pdb all waters have an anisou flag. So I assume phenix refined them anisotropically. How do I have to modify the .eff file to exclude the waters from the anisotropic refinement. I would like to use the gui, because you get this nice summary output with all statistics.
At 1.6-1.7A resolution you should not refine water with anisotropic ADPs, and H atoms should be refined as riding function. So, I suggested refinement parameters for ADP are: refinement.refine { adp { individual { isotropic = water or element H anisotropic = not (water or element H) } } } If the Rfree and Rfree-Rwork do do seem to support it, then switch to TLS refinement. Pavel.