HYDROGENS!

Yoram Puius puius at aecom.yu.edu
Mon Mar 30 10:30:30 EST 1998


ravichandran wrote:

> hi all,
>
> I want to know whether GENERATE takes care of hydrogens if I put
> TRUE flag for a structure at 2.13 A resolution.

Yes, it will put them in.

> Will it be a meaningful
> refinement as I can see that H's were not included for calculating
> Fc's in subsequent stages.

No, addition of the hydrogens will probably not matter (which is why the
FALSEoption was added in the first place).  Differing opinions on this matter
are welcomed...

If you want good ideas as to hydrogen-bonding patterns, you'll have to rely on
the
positions of the heavier atoms (N, O) and chemical intuition.


> Thanks in advance for good suggestions.
> Ravi.

We'll provide the suggestions -- you get to decide if they are good or not
<grin>.

    - Yoram

--
_______________________________________________________________________
Yoram A. Puius                Albert Einstein College of Medicine
6th year M.D.-Ph.D.           Department of Biochemistry
mailto:puius at aecom.yu.edu     1300 Morris Park Avenue, Bronx, NY  10461
        http://www.geocities.com/Athens/Forum/7504
_______________________________________________________________________






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