Table 2.
Statistics for the final 30 conformer ensemble of A3B-CTD
| Number of NOE distance constraints | |
| Intra-residue (i−j=0) | 1268 |
| Sequential (|i−j|=1) | 639 |
| Medium range (2≤|i−j|≤4) | 338 |
| Long range (|i−j|≥5) | 826 |
| Total | 3071 |
| Number of hydrogen bond constraints | 168 |
| Number of dihedral angle constraints | |
| ϕ | 155 |
| ψ | 154 |
| Total | 309 |
| Structural Quality | |
| Violationsa | |
| Distances constraints (Å) | 0.031 ± 0.002 |
| Dihedral angles constraints (°) | 0.397 ± 0.050 |
| Deviation from idealized covalent geometry | |
| Bond lengths (Å) | 0.002 ± 0.000 |
| Bond Angles (°) | 0.450 ± 0.007 |
| Improper torsions (°) | 0.255 ± 0.009 |
| Average r.m.s.d. of atomic coordinates (Å)b | |
| Backbone heavy atoms | 0.59 ± 0.04 |
| All heavy atoms | 1.18 ± 0.05 |
| Ramachandran plot analysis (%)c | |
| Most favorable region | 74.5 ± 2.3 |
| Additional allowed regions | 21.5 ± 2.6 |
| Generously allowed regions | 3.0 ± 1.1 |
| Disallowed regions | 1.0 ± 0.6 |
a
No individual member of the ensemble exhibited distance violations > 0.5 Å or dihedral angle violations >5°.
b
The average r.m.s. difference in atomic coordinates for residues 191-202, 214-240, and 253-377 was calculated for individual structures with respect to the mean structure. Flexible regions in the A3B-CTD structure (residues 187-190 (N-terminal), 203-213 (loop 1), 241-252 (loop 3), and 378-382 (C-terminus)) were excluded from the statistics.
c
Statistics were calculated using PROCHECK for the entire A3B-CTD (residues 187-382).