NMR and refinement statistics for 20 structures of WT and G7W/N24S mutant of Hhn2b peptide
Sterochemical quality according to MolProbity (http://helix.research.duhs.duke.edu). Clashscore is the number of steric overlaps >0.4 Å per 103 atoms. All statistics are given as mean ± S.D.
| Hhn2b WT (PDB ID 2MQF) | Hhn2b G7W/N24S (PDB ID 2MXO) | |
|---|---|---|
| Experimental restraints | ||
| Inter-proton distance restraints | ||
| Total | 446 | 437 |
| Intra-residue (i = j) | 125 | 141 |
| Sequential (|i - j| = 1) | 124 | 128 |
| Medium range (1 < |i – j| < 5) | 60 | 63 |
| Long range (|i – j| ≥ 5) | 137 | 105 |
| Disulfide bond restraints | 9 | 9 |
| Dihedral-angle restraints (ϕ, ψ) | 55 | 50 |
| Total number of restraints per residue | 15 | 14.6 |
| RMSD to mean coordinate structure (Å) | ||
| Backbone atoms | 0.34 ± 0.10 | 0.40 ± 0.14 |
| All heavy atoms | 0.77 ± 0.11 | 1.3 ± 0.24 |
| Backbone atoms (Residues 3–32) | 0.17 ± 0.05 | 0.14 ± 0.04 |
| Heavy atoms (Residues 3–32) | 0.63 ± 0.13 | 1.18 ± 0.27 |
| Stereochemical quality | ||
| Ramachandran plot statistics | ||
| Most favored region (%) | 95.3 ± 3.44 | 93.0 ± 2.66 |
| Disallowed regions (%) | 0 ± 0 | 0 ± 0 |
| Unfavorable side-chain rotamers (%) | 3.65 ± 1.42 | 4.95 ± 1.23 |
| Clashscore (all atoms) | 0 ± 0 | 0 ± 0 |
| Overall MolProbity score (percentile) | 91.5 ± 4.17 | 82.7 ± 5.09 |
PDB ID, Protein Data Bank identification number.