Table 1.
A tabular summary of the NMR structures for γS-WT and γS-G18V structures, calculated using full restraint sets as described in the Methods section. See also Figures S1–S4 and Supplementary Tables 1 and 2.
Restraint Summary | γS-WT | γS-G18V |
---|---|---|
Total NOE restraints: | 7444 | 4682 |
intraresidue: | 1547 | 1329 |
interresidue: | ||
sequential (|i − j| = 1): | 1559 | 972 |
medium-range (|i − j| ≤ 5): | 1286 | 709 |
long-range (|i − j| ≥ 6): | 3052 | 1672 |
Total angular restraints: | 408 | 450 |
RDCs: | 156 | 147 |
dihedral (3J coupling): | -- | 57 |
dihedral (TALOS+): | 252 | 246 |
H-bond restraints: | 46 | 90 |
Structure statistics (20 lowest-energy structures) | ||
Restraint violations | ||
NOE > 0.3 Å | 0.6 ± 0.8 | 0.7 ± 1.1 |
dihedral > 5° | 1.1 ± 1.3 | 1.6± 0.9 |
RMSD from ideal covalent geometry | ||
bonds (Å) | 0.005 ± 0.000 | 0.004 ± 0.000 |
angles (°) | 0.582 ± 0.011 | 0.537 ± 0.016 |
impropers (°) | 0.503 ± 0.013 | 0.481 ± 0.016 |
Restraint RMSD | ||
NOE (Å) | 0.034 ± 0.025 | 0.024 ± 0.002 |
dihedral (°) | 0.914 ± 0.137 | 0.893 ± 0.114 |
RDC (Hz) | 0.238 ± 0.021 | 0.188 ± 0.018 |
Average pairwise RMSD (residues 5–178) | ||
backbone RMSD (Å) | 0.4 | 0.5 |
heavy atom RMSD (Å) | 0.8 | 0.9 |
RDC Statistics | ||
R-factor (%) | 0.642 ± 0.055 | 0.459 ± 0.046 |
R-factor (free) (%) | 0.817 ± 0.073 | 0.556 ± 0.052 |