Hi,
Alice Vrielink wrote:
When you reach resolutions higher than 0.8-0.9Å you
should consider doing multipole refinements as has been done with
aldose reductase
at 0.66Å (see Cell Mol Life Sci., 2004, 61, 774-82)
While the multipole refinement is great and well justified in *small*
molecule crystallography (I mean like for refinement of zeolites), I
would *really* doubt its use for macromolecular structure refinement.
Much simpler model parameterization can be used. Check out the
reference below for complete discussion:
(P. V. Afonine, V. Y. Lunin, N. Muzet & A. Urzhumtsev, Acta Cryst.
(2004). D60, 260-274, On the possibility of the observation of
valence electron density for individual bonds in proteins in
conventional difference maps).
Cheers,
Pavel.
