Figure 8
Identification of elemental ions. (a) The central atom has electron density comparable to water but displays the typical octahedral coordination of a metal ion. The coordination distances of 2.0–2.2 Å are compatible with Mg2+ ions isoelectronic with the surrounding waters. PDB entry 1gkb (Kantardjieff et al., 2002). (b) An originally modelled water atom with improbably low B factors can be identified as Cl− by electron-density peak height, coordination distances (3.1–3.7 Å) and its preference to bind to backbone N atoms and positively charged residues. PDB entry 1c8u (Li et al., 2000). 2mFo − DFc electron density is contoured at the 1σ level (blue) and the 5σ level (red). The figures are modified from Rupp (2009). |