[phenixbb] hydrogens in low resolution structure refinement
lari.lehtio at ki.se
Fri Nov 16 07:27:47 PST 2007
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.
Structural Genomics Consortium
Medical Biochemistry & Biophysics Dept.
----- Original Message -----
From: Stefanie Krieg <stefanie.krieg at uni-konstanz.de>
Date: Friday, November 16, 2007 3:30 pm
Subject: [phenixbb] hydrogens in low resolution structure refinement
To: phenixbb at phenix-online.org
> 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
> even at this resolution. I tried that (adding hydrogens with reduce
> 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
> other ideas why this could be?
> Thanks in advance!
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