Table 1.
Statistics for the 20 CXCL14 conformers.
| Experimental constraints | ||
| Distance constraints | ||
| Long | 209 | |
| Medium [1<(i–j)≤5] | 133 | |
| Sequential [(i–j)=1] | 186 | |
| Intraresidue [i=j] | 366 | |
| Total | 894 | |
| Dihedral angle constraints (φ and ψ) | 97 | |
| Average atomic R.M.S.D. to the mean structure (Å) | ||
| Residues 13-40, 49-73 | ||
| Backbone (Cα, C′, N) | 0.49 ± 0.08 | |
| Heavy atoms | 1.00 ± 0.11 | |
| Deviations from idealized covalent geometry | ||
| Bond lengths | RMSD (Å) | 0.015 |
| Torsion angle violations | RMSD (°) | 1.4 |
| WHATCHECK quality indicators | ||
| Z-score | −2.83 ± 0.40 | |
| RMS Z-score | ||
| Bond lengths | 0.74 ± 0.02 | |
| Bond angles | 0.79 ± 0.03 | |
| Bumps | 0 ± 0 | |
| Lennard-Jones energya (kJ mol−1) | −1,690 ± 61 | |
| Constraint violations | ||
| NOE distance | Number > 0.5 Å | 0 ± 0 |
| NOE distance | RMSD (Å) | 0.024 ± 0.002 |
| Torsion angle violations | Number > 5 ° | 0.3 ± 0.66 |
| Torsion angle violations | RMSD (°) | 0.958 ± 0.192 |
| Ramachandran statistics (% of all residues) | ||
| Most favored | 84.3 ± 3.6 | |
| Additionally allowed | 10.1 ± 3.2 | |
| Generously allowed | 3.2 ± 1.7 | |
| Disallowed | 2.4 ± 2.1 | |
a
Nonbonded energy was calculated in XPLOR-NIH.