Table 1.
NMR refinement statistics of the 20 model ensemble of gp41CTC.
| NMR-derived restraints | |
| 1H-1H distance restraints | 492 |
| Intraresidue | 115 |
| Sequential (|i − j| = 1) | 156 |
| Medium range (1 < |i − j| = 4) | 221 |
| Long range (4 < |i − j|) | 0 |
| Backbone H-bonds (4/H-bond) | 77 |
| Distance restraints per refined residue | 8.9 |
| Torsion angles | 198 |
| Restraint violations (mean ± standard deviation) | |
| Ave. max. upper dist. viol. (Å) | 0.20 ± 0.02 |
| Ave. max. van der Waals viol. (Å) | 0.19 ± 0.04 |
| Ave. max. torsion angle viol. (Å) | 0.87 ± 0.52 |
| Cyana target function (Å2) | 0.65 ± 0.14 |
| Residue distribution in Ramachandran plot (%) | |
| Most favored regions | 97.0 |
| Additional allowed regions | 2.6 |
| Generously allowed regions | 0.4 |
| Disallowed regions | 0.0 |
| Structure convergence (Å)1 (mean ± standard deviation) | |
| Backbone N, Cα, C′ atoms RMSD | |
| residues 754–785 | 0.62 ± 0.24 |
| residues 791–820 | 0.26 ± 0.10 |
| residues 827–842 | 0.22 ± 0.07 |
| residues 848–855 | 0.15 ± 0.03 |
| All heavy atoms RMSD | |
| residues 754–785 | 1.14 ± 0.16 |
| residues 791–820 | 0.77 ± 0.10 |
| residues 827–842 | 1.09 ± 0.13 |
| residues 848–855 | 1.26 ± 0.15 |
1
Structures were superimposed with the representative model and RMSDs against an average structure calculated for the indicated residue ranges.