FIG. 1.

(A) Experimental electron density map showing the triad Arg-X-Tyr and the bound dioxane molecule. (B) Overall structure of Rv0813c, color coded from the N terminus (blue) to the C terminus (red). Charged residues in the protein loops that define the entry to the cavity are labeled. (C) Molecular surface of the internal binding cavity, color coded according to electrostatic potential, showing the bound dioxane molecule and ordered solvent molecules. The entrance of the cavity (top) is open to the solvent.