[phenixbb] Neutron exchangeable hydrogen/deuterium positions diverge

Anna S Gardberg anna.s.gardberg at gmail.com
Fri Aug 15 14:45:17 PDT 2008

Hi, Pavel.

That's good to know. (Not pressure you, but) any idea roughly when that will be?


On Thu, Aug 14, 2008 at 5:32 PM, Pavel Afonine <PAfonine at lbl.gov> wrote:
> Hi Anna,
> Are they very different? I can easily change the code so phenix.refine makes
> them identical. The question is do we really need it?  I'm not arguing but
> just asking.
> A quick sampling of a handful of residues showed that the separation
> at SER and THR HG/DG positions ranged from 0.37 to 1.2 Angstroem. It
> seems to me that those values are too high and that there does need to
> be a way to constrain them to (or at least restrain them toward) zero.
> The separation at the amide positions was much less - 0.04-0.06
> Angstroem.
> OK, I will add an option to do this. It will appear in one of the next
> PHENIX releases.
> Please let me know if you have any other questions or problems!
> All the best,
> Pavel.

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