Re: [phenixbb] hydrogens in low resolution structure refinement

Hej AFAIK R-factors should go up as they did. But if you look at the clash scores, they are now way better because hydrogens are taken into account in the anti-bumping restraints. Soo - do you want better model or lower Rfactors is the key question. ~L~ _______________________________________ Lari Lehtiö Structural Genomics Consortium Medical Biochemistry & Biophysics Dept. Karolinska Institute Stockholm, Sweden _______________________________________ ----- Original Message ----- From: Stefanie Krieg Date: Friday, November 16, 2007 3:30 pm Subject: [phenixbb] hydrogens in low resolution structure refinement To: [email protected]

Dear all!

I am refining two structures at 3.0 and 2.7 A. In some older threads on this board I found that you recommended adding hydrogens to the pdb file even at this resolution. I tried that (adding hydrogens with reduce and refine with riding hydrogens) but inspite of what I read in your postings, my R-Factors went up by 1% (not down as was predicted). Are there any other keywords which could be changed or do you have any other ideas why this could be?

Thanks in advance! Stefanie