Table 1.
Structural statistics for Fdp structure determination.
| Unrefined ensemblea | Refined bestb | |
|---|---|---|
| Restraint violations | ||
| NOE violations > 0.2 Å | 0 | 1 |
| Dihedral violations > 5° | 0 | 0 |
| RMSD from experimental restraints | ||
| Distance restraints (Å)c | 0.12 ± 0.0009 | 0.039 |
| Dihedral restraints (°)d | 0.14 ± 0.02 | 0.75 |
| Coordinate precision (Å)e | ||
| Backbone | 0.87 ± 0.17 | NA |
| All heavy atoms | 1.29 ± 0.55 | NA |
| Ramachandran analysisf | ||
| Most favoured region (%) | 79.1 | 86.4 |
| Additionally allowed region (%) | 19.1 | 11.8 |
| Generously allowed region (%) | 0.9 | 0.9 |
| Disallowed region (%) | 0.9 | 0.9 |
| Energy (kcal/mol)g | ||
| Overall | 165.4 ± 12.3 | −4126.8 |
| Bond | 7.4 ± 0.7 | 33.8 |
| Angle | 74.3 ± 4.0 | 178.6 |
| Dihedral | 9.8 ± 1.1 | 619.6 |
| VdW | 54.4 ± 6.4 | −369.4 |
| Electrostatics | NA | −4863.9 |
| NOE | 19.4 ± 2.9 | 124.0 |
| Dihedral (TALOS) | 0.2 ± 0.1 | 5.1 |
| Difference from ideal values | ||
| Bonds (Å) | 0.012 ± 0.001 | 0.0042 |
| Angles (°) | 0.37 ± 0.01 | 0.57 |
| Impropers (°) | 0.26 ± 0.02 | 2.12 |
a
Ensemble of 30 lowest energy structures picked from 100 in CNS 1.1.
b
Best structure after energy refinement in water using ARIA 1.2.
c
1788 Restraints, consisting of 619 intra-residue, 494 sequential, 304 medium-range (2 ≤ i − j ≤ 4), 317 long-range (i − j > 4) and 27 pairs of hydrogen bond restraints.
d
148 (74 φ and 74 ψ) obtained from TALOS.
e
After alignment of backbone atoms of residues 22–154.
f
Calculated using Procheck-NMR [54].
g
Calculated using CNS 1.1 and ARIA 1.2.