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Figure 4
Solvent positions in the entrance conduit. (a) 15 atm CO2 hCA II, (b) 7.0 atm CO2 hCA II, (c) 2.5 atm CO2 hCA II, (d) 15 atm CO2 hCA II – 50s, (e) 15 atm CO2 hCA II – 1h. In all cases the electron-density (2Fo − Fc) maps are contoured at 1.3σ, except for the electron density (2Fo − Fc) for W′I in (d), which is contoured at 1.0σ. The intermediate waters WI and W′I are coloured light grey and the entrance-conduit waters are coloured cyan for clarity. As the internal CO2 pressure decreases, alternate positions appear and disappear, especially for WEC1, WEC2 and WEC5, suggesting dynamical motions that are correlated with the dynamical changes in WI, W′I and W1 (a, b, c). For example, note that W′EC1 in (a) and (b) is located next to the electron density for W3b′, attesting to the interaction between the two. As WI and W′I disappear in (d) and (e) together with appearance of W1, the entrance-conduit water molecules return to the singly ordered positions (d, e).

IUCrJ
Volume 5| Part 1| January 2018| Pages 93-102
ISSN: 2052-2525
https://doi.org/10.1107/S2052252517017626