Direct-space difference density maps for Terbogrel (c) in the plane of the guanidine fragment. (a) ρ
Ψ − ρ
AVE, where ρ
AVE is the average density built from the SPA data bank, (b) the same map obtained after refinement of the populations of the average databank density. The theoretical density was calculated at the B3LYP/cc-pVTZ level. Contour lines are drawn at 0.05 eÅ−3. Solid, dashed, and dotted lines are positive, zero, and negative, respectively
Results of the interpretation of theoretical (B3LYP/cc-pVTZ) and
experimental data (100K, synchrotron radiation, at
1.25 Å−1 resolution ) of the Terbogrel
(Fig. 7d) are presented here as an example. .
Figure 7a displays the direct-space residual density for the
guanidine fragment, which exactly maps features unaccounted for by
the zero-order (average) database model.
The refinement of multipole populations of the average density
lowers the R-value to 0.38% and removes the highest residual
contour lines (Fig. 7b).
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