Table 1.
NMR distance & dihedral constraints, Energies and statistics | (R7G)-Crp4 | (E15G)-Crp4 |
---|---|---|
Distances Total inter-residual NOE | 142 | 199 |
Sequential NOE (|i-j| = 1) | 76 | 79 |
Medium-range NOE (|i-j| ≤ 4) | 18 | 17 |
Long-range NOE (|i-j| > 4) | 48 | 103 |
Hydrogen bonds | 13 | 6 |
Dihedral angles (backbone φ / side chain χ1) | 23 / 8 | 20 / 10 |
Violations (NOE °0.2 A / dihedral ° 3°) | 0 / 0 | 2 / 0 |
Energy total | −1085±24 | −885±23 |
Bonds | 6.37±0.63 | 6.47±0.75 |
Angles | 34.2±4.7 | 37.9±4.6 |
Impropers | 5.69±0.84 | 5.65±1.3 |
VdW | −84.3±4.8 | −86.9±7.1 |
NOE | 4.65±1.4 | 7.29±3.18 |
Experimental dihedrals | 0.24±0.15 | 0.13±0.13 |
Dihedrals | 141±29 | 138±13 |
Electrostatic | −1139±29 | −994±23 |
Average Pairwise RMSD[a] (backbone atoms) | 0.65±0.20 | 1.16±0.26 |
(heavy atoms) | 1.84±0.24 | 2.33±0.30 |
Ramachandran Statistics: Most Favoured | 74.2% | 69.8% |
Additionally allowed | 25% | 24% |
Generously allowed | 0.2% | 3.8% |
Disallowed | 0.6% | 2.5% |
[a] Pairwise RMSDs were calculated among 20 refined structures over the structured region, residues 4-29.