Table 1. Restraints and statistics of the PMF-G structural ensemble.
| Structural constraints | ||||
| NOE distances: | <3.00 Å | 78 (11.1%) | Intraresidue | 161 (22.9%) |
| 3.00–3.99 Å | 239 (33.9%) | Adjacent (|i−j| = 1) | 217 (30.8%) | |
| 4.00–4.99 Å | 245 (34.8%) | Short (1<|i−j|≤5) | 110 (15.6%) | |
| 5.00–5.50 Å | 142 (20.2%) | Long (|i−j|>5) | 216 (30.7%) | |
| Total | 704 | Total | 704 | |
| Dihedral angles: | 76 | |||
| Hydrogen bonds: | 3 | |||
| Disulfide bonds: | 4 | |||
| Structural statistics | ||||
| Average RMSD to mean (Å) | Ensemble (n = 20) | Lowest energy | ||
| Backbone | 0.31±0.08 | 0.19 | ||
| Heavy atom | 0.73±0.07 | 0.64 | ||
| Target function | 0.49±0.052 | 0.37 | ||
| Violations | Upper limit | # | 1±1 | 0 |
| rms | 0.0060±0.0015 | 0.0039 | ||
| max | 0.13±0.06 | 0.07 | ||
| van der Waals | # | 2±0 | 2 | |
| sum | 2.3±0.2 | 1.9 | ||
| max | 0.23±0.03 | 0.20 | ||
| torsion angles | # | 0±0 | 0 | |
| rms | 0.7072±0.0562 | 0.6587 | ||
| max | 2.66±0.30 | 2.54 | ||
| Ramachandran statistics (Procheck [72] ) | ||||
| Most favored region (%) | 88.9±0.02 | 87.5% | ||
| Additionally allowed regions (%) | 9.1±0.02 | 10.4% | ||
| Generously allowed regions (%) | 2.1±0 | 2.1% | ||
| Disallowed regions (%) | 0±0 | 0 | ||