Figure 1: Comparison of dimeric wt NT structures.

(a) Global superposition of the representative conformer of the wt NT NMR structure at pH 5.5 (pink) and the crystal structure at pH 7.0 (yellow). Secondary structure elements are labelled H1–H5, and the letter A/B indicates the subunit. (b) Stereo view of the superposed NMR and crystal dimer subunits showing side chain orientations within 5 Å around the residue W10. (c) Close-up view of side-chain orientations of residues D40 and E84 that form a handshake interaction in the crystal dimer structure. Side chains of the other 19 conformers of the NMR structure are shown with thin lines. In (a–c) the structures were superimposed for minimal RMSD of the backbone N, Cα and C′ atoms of residues 8–82 and 90–130. The figure was generated using PyMOL38.