[phenixbb] Hi Res Model. Maybe its time to Include Hydrogens?
Roberts, Sue A - (suer)
suer at email.arizona.edu
Thu Mar 1 15:13:42 PST 2012
Hi Yuri,
Are you sure that the hydrogen atoms are included when the difference map is calculated (and/or when the map coefficients are calculated), not just in the refinement? Even for small molecule structures with resolutions better than 0.85 A riding hydrogen atoms usually account for the electron density very well, especially for phenyl rings. Iin phoenix, the geometry will be restrai
Sue
On Mar 1, 2012, at 3:52 PM, Yuri wrote:
> Dear users,
> 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).
> Thanks for your time
>
> --
> Yuri Pompeu
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
>
Dr. Sue A. Roberts
Dept. of Chemistry and Biochemistry
University of Arizona
1041 E. Lowell St., Tucson, AZ 85721
Phone: 520 621 8171
suer at email.arizona.edu
http://www.biochem.arizona.edu/xray
More information about the phenixbb
mailing list