[phenixbb] on the protonation state of HIS

Pavel Afonine pafonine at lbl.gov
Fri Apr 6 08:05:09 PDT 2012


> There may be PDB files which shows different protonation  state of 
> HIS, at least there is PDB file shows double protonated HIS. At which 
> resolution of the crystalcan allow us to distinguish different 
> protonation states of HIS?

an example:

M. Blakeley, F. Ruiz, R. Cachau, I. Hazemann, F. Meilleur, A. Mitschler, 
S. Ginell, P. Afonine, O. Ventura, A. Cousido, M. Haertlein, A. 
Joachimiak, D. Myles & A. Podjarny. Quantum model of catalysis based on 
a mobile proton revealed by subatomic x-ray and neutron diffraction 
studies of h-aldose reductase. (2008). PNAS. 105, 1844-1848.


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