Table 1.
Data collection and refinement statistics.
Fig 1.
Cartoon view of the TTR tetramer.
The two black lines on the plane of the page and the black dot in the center correspond to molecular two-fold axes. In the case of the P21212 space group, the central dot corresponds to the crystallographic two-fold axis, perpendicular to the plane of the page. In the I222 space group, all three axes are crystallographic elements of symmetry. Chains are all identical, but they are labelled A and B or and A, B, C and D when a dimer or a tetramer is present in the asymmetric unit, respectively.
Fig 2.
Comparison of the structures of TTR from different crystal forms.
Superposition of Cα chain traces of (I) triple F87M/L110M/S117E TTR mutant to 1F41 structure, (II) triple TTR mutant to 56A1 structure, (III) triple TTR mutant to double TTR mutant 1GKO structure, (IV) triple TTR mutant to 5EZP structure, (V) 1F41 to 56A1 structures. In all cases, only monomers A were superimposed. The four monomers of the TTR triple mutant are shown in different colors, the others in the same color.
Table 2.
Interatomic distances between equivalent atoms in different TTR tetramers.
Table 3.
Distances (in Å) between Cα atoms of subunits A and C (or A’) and B and D (or B’).
Fig 3.
The fraction of relative displacements involving Cα atoms of subunit A-A’ in the ligand-free wild-type TTR tetramer was evaluated and the frequency of appearance in all normal modes is shown as a kernel density plot.
Fig 4.
Ligand-binding cavities and their corresponding thermal fluctuations.
Ligand cavities are defined according to (a) the 33 residues per subunit and (b) only the 10 buried residues, all listed in Table 4. The corresponding distributions of volumes, calculated for a large number of structures representing thermal distortions of the crystal structure of the wild type ligand-free TTR tetramer (PDB 1F41), are depicted as kernel density plots for the cavities either at the A-A’ or at B-B’ (bold) interfaces, respectively.
Table 4.
Residues that define TTR ligand-cavity.