Table 2.
Summary of refinement and structural statistics for the aIF-1A protein a
| Intraresidue NOEs | 514 |
| Sequential NOEs (residue i to i + 1) | 282 |
| Medium range NOEs (i to i + 2, 3, 4) | 34 |
| Long range NOEs | 113 |
| Dihedral angle restrains (phi and psi) | 88 |
| Hydrogen bond restraints | 39 |
| Total structural restraints | 1070 |
| Number of unique starting structures for simulated annealing | 12 |
| Number of simulated annealing runs, differing in initial trajectories | 240 |
| Rmsd for backbone atoms, residues 1 to 102 | 3.45 Å |
| Rmsd for sidechains, residues 1 to 102 | 3.90 Å |
| Rmsd for backbone atoms, residues 9 to 100 | 1.94 Å |
| Rmsd for sidechains, residues 9 to 100 | 2.98 Å |
| Rmsd for backbone atoms, residues 22 to 81 | 0.91 Å |
| Rmsd for sidechains, residues 22 to 81 | 1.77 Å |
| Rmsd for backbone atoms, β-strand residues only | 0.47 Å |
| Average number of NOE violations > 0.2 Å (per structure) | 5.2 |
| Average number of NOE violations > 0.5 Å | 0.3 |
| Number of NOE violations > 0.6 Å | 0 |
| Average number of dihedral angle violations > 5° | 0.2 |
| Residues in most favored regions of Ramachandran plot | 74.2% |
| Residues in additional allowed regions of Ramachandran plot | 20.7% |
| Residues in generously allowed regions of Ramachandran plot | 5.1% |
| Side chains in favored regions of chi1-chi2 plots | 83.7% |
| Rmsd for covalent bonds | 0.0056 Å |
| Rmsd for covalent angles | 0.76° |
| Rmsd for improper angles | 0.69° |
a Statistics are derived from a set of 12 low-energy structures, a set that is representative of the range of structures that are consistent with the structural constraints. The values of the X-PLOR energy function, averaged for 12 low-energy structural models are Etotal = 462.3, Ebond = 56.6, Eangle = 281.5, Eimproper = 65.9, Evdw = 78.8, Ecdih = 35.6, Enoe = 100.4, scale(noe) = 100, scale(cdih) = 200. The set of 12 structural models contains 60 close contacts (< 2 Å), none of which are outside of a 6.0*RMSD range about the standard dictionary values. All covalent bonds and covalent angles lie within a 6.0*RMSD range about the standard dictionary values. Statistics from the Ramachandran plot are indicated in the table; a Ramachandran plot of the residues in the 12 low-energy structural models is included as a supplementary figure.