Backbone bond angle data

Chris Richardson foop at sg4.pcy.kcl.ac.uk
Wed May 21 10:07:22 EST 1997


<maria at Zenzi.came.sbg.ac.at>, the entity called Maria Ortner, wrote:

>cweiss1 at umbc.edu (Christopher Weiss) writes:

>> I need protein backbone bond angle and bond length data.  Not 
>> tortional angles.

>Try this paper:
>Engh, R. R. & Huber, R. (1991). Accurate bond and angle 
>parameters for x-ray protein structure refinement. Acta 
>Crystallographica Section A, 47, 392-400. 
>
>I extracted some data from this paper for my own use, but more
>can be found in this paper. Here is a table of some 
>bond angles I extracted:
>
>Atoms    Name of the atoms in Engh&Huber       Value 
>----------------------------------------------------

<snip>

Depending upon what you are using these values for, you may want to
treat them with some caution.  I've found from looking at high
resolution crystal structures that bond angles and other values (such as
omega torsion values) can vary considerably from their "ideal" values.

Karplus has written a very nice paper on this:

Karplus, P.A. (1996) Experimentally observed conformation-dependent
geometry and hidden strain in proteins.  Protein Science, 5:1406-1420.

Of course, the ideal values are still okay to use for structure
refinement and so on - but it's a good idea to bear in mind that they
can change.

foop
-- 
foop (fu:p):n. [Pharmacy, King's College London] Departmental PostDoc Geek.
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