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 [email protected] 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 [email protected] http://www.biochem.arizona.edu/xray