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Single-file narrow water channel. (A,B) Two approximately orthogonal views of the 5WS5/S1 model (salmon, red, and blue) superimposed onto the edited Fobs(5WS6/S3) – Fobs(5WS5/S1) map contoured at +4.5σ (green) and −4.5σ (red) as well as with our QM/MM S3 model (yellow, red, and blue), which contains the new O6 ligand. (C,D) Two representations of hydrogen-bonding interactions of water molecules in the single-file water channel. See Figure S8 for additional stereodiagram views.
