Table 1.
Structural statistics for the final 15 PmrAC structures
| A. Constraints used | ||
| NMR restraints | ||
| Intraresidue (|i-j| = 0) | 299 | |
| sequential (|i-j| = 1) | 350 | |
| medium range (|i-j| ≦ 4) | 247 | |
| long range (|i-j| > 4) | 175 | |
| total NOE distance restraints | 1071 | |
| hydrogen bonds | 41 × 2 | |
| dihedral angles | 130 | |
| 1DHN RDC restraints | 67 | |
| B. Statistics for the Final X-PLOR Structures | ||
| No. of structures in the final set | 15 | |
| X-PLOR energy (kcal.mol−1) | ||
| ENOE | 21.62 ± 2.54 | |
| Ecdih | 1.95 ± 0.36 | |
| Ebond + Eangle + Eimproper | 104.25 ± 6.42 | |
| EVDW | 68.28 ± 5.31 | |
| Mean global root mean square deviation (Å) | ||
| Backbone (N, Cα, C’) | ||
| Residues | α-helix: 152–163, 171–179, 190–201 | 0.44 ± 0.08 |
| β-strands: 126–129, 132–135, 140–143, 146–148, 169–170, 206–209, 213-216 | ||
| Heavy atoms | ||
| Residues | α-helix: 152–164, 171–178, 190–201 | 1.10 ± 0.09 |
| β-strands: 126–129, 132–135, 140–143, 146–148, 166–169, 206–209, 213-216 | ||
| Ramachandran data | ||
| Residues in most favored regions (%) | 76.9 | |
| Residues in allowed regions (%) | 18.5 | |
| Residues in generously allowed regions (%) | 4.5 | |
| Residues in disallowed regions (%) | 0.1 | |