Table 1.
Summary of structural statistics
| Total number of NOE cross-peaks | 4,546 |
| NOE-derived distance restraints | 2,525 |
| Short range |i–j| ≤ 1 | 1,373 |
| Medium range 1 < |i–j| < 5 | 288 |
| Long range |i–j| ≥ 5 | 864 |
| H-bond constrains | 68 |
| ϕ/ψ dihedral angle constraints (TALOS) | 164 |
| Residual NOE target function (Å2) | 1.61 |
| Deviations from the experimental restraints | |
| RMS distance restraint violation (Å) | 0.0082 ± 0.0007 |
| Number of distance restraint violations greater than 0.4 Å | 0 |
| Maximum distance restraint violations (Å) | 0.37 |
| RMS dihedral angle restraint violations (°) | 0.12 ± 0.06 |
| Number of dihedral angle restraint violations greater than 3° | 1 |
| AMBER energy (kJ/mol) | −23,804.34 ± 88.62 |
| Pairwise atomic RMSD from the mean (Å) | |
| PPIase domaina | |
| Backbone heavy atoms | 0.46 ± 0.09 |
| All heavy atoms | 1.16 ± 0.16 |
| IF domainb | |
| Backbone heavy atoms | 0.70 ± 0.19 |
| All heavy atoms | 1.41 ± 0.25 |
| Ramachandran analysis (%) | |
| Most favored region | 83.0 |
| Additionally allowed region | 17.0 |
| Generously allowed region | 0.0 |
| Disallowed region | 0.0 |
| Overall G factor | −0.25 ± 0.03 |
| H-bond energy (kJ/mol) | 2.93 |
NOE nuclear Overhauser effect, RMS root mean square, RMSD root mean square deviation, PPIase peptidylprolyl isomerase, IF insert-in-flap
aResidues 12–21, 27–30, 37–40, 48–54, 63–67, and 135–145
bResidues 81–89, 99–104, 108–118, and 121–126