Table I.
Structural Statistics for the 30 Lowest Energy Backbone Structures of Rv1761c
| Rv1761c | |
|---|---|
| NMR distance and dihedral constraints | |
| Distance constraints | |
| Total paramagnetic relaxation enhancement distances | 162 |
| F30C-mtsl | 53 |
| S48C-mtsl | 75 |
| S102C-mtsl | 34 |
| Total NOE | 0 |
| Hydrogen bondsa | 36 |
| Total dihedral angle restraints | 210 |
| φ | 105 |
| ψ | 105 |
| Total 1H-15N residual dipolar couplings | 218 |
| 5.5% polyacrylamide gel (neutral)b | 113 |
| 5% 20-A polyacrylamide gel (charged)c | 105 |
| Structure statistics | |
| Violations (mean and s.d.) | |
| Distance constraints (Å) | 0.311 ± 0.025 |
| Dihedral angle constraints (°) | 2.613 ± 0.454 |
| Max. dihedral angle violation (°) | 5.38 ± 0.411 |
| Max. distance constraint violation (Å) | 1.40 ± 0.125 |
| Validation Results | |
| 1H-15N residual dipolar couplings | |
| 5.5% polyacrylamide gel Rwork/Rfree | 9.97/20.91 |
| 5% 20-A polyacrylamide gel Rwork/Rfree | 14.98/27.61 |
| Paramagnetic relaxation enhancement distances | |
| Q-factor | 11.19 |
| Deviations from idealized geometry | |
| Bond lengths (Å) | 0.009 ± 0.001 |
| Bond angles (°) | 1.318 ± 0.129 |
| Impropers (°) | 1.590 ± 0.080 |
| Average pairwise r.m.s. deviationd (Å) | |
| Backbone | |
| All residues (1–127) | 1.156 ± 0.179 |
| Transmembrane domain (7–30) | 0.404 ± 0.110 |
| Helical regions (59–67, 73–86, 90–103, and 110–120) | 0.874 ± 0.165 |
a
i to i + 4 hydrogen bonds inferred from helical regions determined by dipolar wave analysis of 1H-15N residual dipolar couplings.
b
Experimental versus calculated residual dipolar coupling correlation factor = 0.999.
c
Experimental versus calculated residual dipolar coupling correlation factor = 0.997.
d
Pairwise r.m.s. deviation was calculated among 30 refined structures.