TABLE 1.
Data collection | |
NOE-based distance constraintsa | |
Total | 3725 |
Aliphatic | 3421 |
Aromatic | 146 |
Intraresidue [i = j] | 565 |
Sequential [| i − j | = 1] | 963 |
Medium range [1 < | i − j | < 5] | 703 |
Long range [| i − j | ≥5] | 1190 |
NOE constraints per restrained residueb | 29.2 |
Dihedral angle constraints (TALOS) | 174 |
Completeness of chemical shift assignmenta | 92.6% |
Refinement | |
Deviation from experimental restraints | |
NOE (Å) | 0.023 ± 0.002 |
Dihedral angles (°) | 0.72 ± 0.11 |
r.m.s. deviations from standard covalent geometry: | |
Bond length (Å) | 0.0139 ± 0.0002 |
Bond Angles (°) | 0.96 ± 0.01 |
Ramachandran plot statisticsa | |
Core regions | 87.9% |
Allowed regions | 12.1% |
Generously allowed regions | 0% |
Disallowed regions | 0% |
Global quality scores | |
r.m.s. deviations to mean (Å)c | |
Backbone (residues 354–465) | 1.39 ± 0.33 (0.62 ± 0.08) |
Heavy atoms (residues 354–465) | 1.70 ± 0.26 (1.11 ± 0.08) |
F-score | 0.92 |
Recall | 0.91 |
Precision | 0.92 |
a Residues 350–468 were analyzed.
b There are 117 residues with conformationally restricting constraints.
c Residues 350–468 were analyzed; r.m.s. deviations calculated for SLED domain excluding disordered N- and C-terminal residues (residues 354–465) are shown in parentheses.