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Figure 3
Two-dimensional contours in the static total charge densities derived from the multipole model atom coordinates (Birkedal et al., 2004BB4) (the section and orientation is the same as in Fig. 2[link]). (a) Theoretical density computed using VASP. (b) Multipole charge density refinement in MoPro. (c) Density in (b) subtracted from density in (a). (d) Difference density computed by subtracting the theoretical density using quantum-M refined atom coordinates from the density in (a) [the view of the total density using the quantum-M structure is indistinguishable from (a)]. Contours in all panels are in 0.05 e Å−1 intervals, to a maximum of 3 e Å−1. Negative electron density contours in panels (c) and (d) are colored red. The image was created using mapslicer in the CCP4 suite (CCP4, 1994BB9).

Volume 3| Part 4| July 2016| Pages 237-246
ISSN: 2052-2525