Figure 6
(a) Superposition between the calculated potential map and the TPPM molecule in the dynamically refined phase of TPPM·0.5BnOH. (b) Superposition between the difference potential map, calculated from the structural model without H atoms, and the TPPM molecule from the TPPM·BnOH structure after the dynamical refinement. The Fourier map and difference map are represented with an isosurface level of 2σ[ΔV(r)]. |