[phenixbb] Hi Res Model. Maybe its time to Include Hydrogens?

Nathaniel Echols nechols at lbl.gov
Thu Mar 1 14:59:04 PST 2012

On Thu, Mar 1, 2012 at 2:53 PM, Yuri <yuri.pompeu at ufl.edu> wrote:
>  I am refining a 400 aa protein with data out to 1.16 A (real data). I
>  am almost finished with refinement. I have good geometry, complete
>  model and ligands Rw 0.11 Rf 0.13.
>  Difference maps seem to be asking for more. See attached screen
>  shot.Both maps 2Fo-Fc (non-filled) and Fo-Fc are contoured at 3 sigma.
>  How should I handle this? I have used hydrogens all along (riding).

I have no idea if this will help, but there are some parameters in the
scope refinement.hydrogens (in GUI: Settings
menu-->Advanced-->Hydrogens) that might make a difference.  Among
other options, you could try refining the hydrogens individually - but
note that you should still leave them isotropic.


More information about the phenixbb mailing list