Table 1.
Input for the Structure Calculation of HKU9 C and the Statistics of the 20 Energy‐Minimized Conformers Used to Represent the Solution Structure
| Quantity | Value |
|---|---|
| NOE upper distance limits | 1828 |
| Intraresidue (|i – j| = 0) | 311 |
| Sequential (|i – j| = 1) | 528 |
| Medium‐range (1<|i – j| < 5) | 329 |
| Long‐range (|i – j| ≥ 5) | 660 |
| Dihedral angle constraints | |
| Talos + | 132 |
| HABAS (CYANA) | 347 |
| NOEs per residue | 23.74 |
| Long‐Range NOEs per residue | 8.57 |
| CYANA minimized target function | 1.70 ± 0.40 |
| Residual NOE Violations | |
| Number ≥ 0.2 Å | 6 |
| RMS violation | 0.0214 |
| Residual dihedral angle violations | |
| Number ≥ 5.0° | 1 |
| RMS violation | 0.3553 |
| RMSD from Ideal Geometrya | |
| Bond Lengths, Å | 0.016 |
| Bond Angles, ° | 2.8 |
| RMSD to the mean coordinates, Åa | |
| Backbone (574–645)b | 0.34 ± 0.11 |
| Heavy Atom (574–645)b | 0.72 ± 0.08 |
| Ramachandran plot statisticsa | |
| Most favored regions (%) | 90.2 |
| Allowed regions (%) | 6.1 |
| Disallowed regions (%) | 3.7 |
a
As determined by MOLPROBITY [81]. Calculated using PSVS version 1.5 [78].
b
Residue range used to calculate the backbone and heavy‐atom RMSDs.