Table 1.
NMR and refinement statistics for arenicin-3 solution structure.
| Arenicin-3a | |
|---|---|
| NMR distance and dihedral constraintsb | |
| Distance constraints | |
| Total NOE | 381 |
| Intra-residue | 102 |
| Inter-residue | 279 |
| Sequential (|i – j | = 1) | 125 |
| Medium-range (|i – j | < 5) | 46 |
| Long-range (|i – j | ≥ 5) | 108 |
| Total dihedral angle restraints | 38 |
| ϕ | 19 |
| ψ | 19 |
| Disulfide bond restraints | 12 |
| Total number of restraints per residues | 20.5 |
| Structure statistics | |
| Violations (mean and s.d.) | |
| Distance constraints (Å) | 0 ± 0 |
| Dihedral angle constraints (°) | 0 ± 0 |
| Average pairwise r.m.s. deviationc (Å) | |
| Heavy | 0.61 |
| Backbone | 0.11 |
| Stereochemical qualityd | |
| Residues in most favored Ramachandran region (%) | 100.0 ± 0.0 |
| Ramachandran outliers (%) | 0 ± 0 |
| Unfavorable sidechain rotamers (%) | 1.3 ± 2.4 |
| Clashscore, all atomse | 3.06 ± 0.6 |
| Overall MolProbity score | 1.23 ± 0.24 (98th percentile) |
aArenicin-3 NMR solution structure has been deposited as PDB5V0Y and BMRB30259.
bStructurally relevant constraints as defined by CYANA.
cPairwise r.m.s. deviation was calculated among 20 refined structures.
dStereochemical quality as reported by Molprobity 4.2 (http://molprobity.biochem.duke.edu).
eClashscore is defined as number of steric overlaps >0.4 Å per thousand atoms. All statistics are given as mean ± S.D.