[phenixbb] hydrogens in low resolution structure refinement

Pavel Afonine PAfonine at lbl.gov
Fri Nov 16 11:44:18 PST 2007


with the next PHENIX version you will be able to set this flag 
"hydrogens.contribute_to_f_calc" to "False" that will most likely fix 
the R-factors problem (it's not available in the current version).


On 11/16/2007 6:31 AM, Stefanie Krieg wrote:
> 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
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