Table 2.
Statistics of the computed structures of Form 2
| A. NMR restraints | ||||
| BrG15 | Natural | |||
| Distance restraints | D2O | H2O | D2O | H2O |
| Intra-residue distance restraints | 237 | 0 | 177 | 0 |
| Sequential (i, i + 1) distance restraints | 107 | 6 | 85 | 9 |
| Long-range (i, ≥i + 2) distance restraints | 42 | 14 | 22 | 14 |
| Other restraints | ||||
| Hydrogen bonding restraints | 60 | |||
| Torsion angle restraints | 57 | |||
| Intensity restraints | ||||
| Non-exchangeable protons (each of four mixing times) | 347 | – | ||
| B. Structure statistics for 10 molecules following intensity (distance) refinement | ||||
| BrG15 (intensity) | Natural (distance) | |||
| NOE violations | ||||
| Number (>0.2Å) | 0.20 ± 0.42 | 0.30 ± 0.48 | ||
| Maximum violation (Å) | 0.25 ± 0.02 | 0.23 ± 0.02 | ||
| RMSD of violations | 0.02 ± 0.00 | 0.03 ± 0.00 | ||
| Deviations from the ideal covalent geometry | ||||
| Bond lengths (Å) | 0.005 ± 0.000 | 0.004 ± 0.000 | ||
| Bond angles (deg) | 0.95 ± 0.02 | 0.87 ± 0.01 | ||
| Impropers (deg) | 0.44 ± 0.04 | 0.37 ± 0.02 | ||
| NMR R-factor (R1/6) | 0.02 ± 0.01 | – | ||
| Pairwise all heavy atom RMSD values (Å) | ||||
| All heavy atoms except T18, T19, A20 | 0.49 ± 0.13 | 0.79 ± 0.13 | ||
| All heavy atoms | 0.80 ± 0.25 | 1.46 ± 0.36 | ||