Table 2. Structural statistics.
Experimental restraints | |
Distance restraints A | 2522 |
Intra-residue | 456 |
Inter-residue | |
Short-range (|i-j| = 1) | 702 |
Medium-range (1< |i-j| <5) | 246 |
Long-range (|i-j| >5) | 708 |
Inter-monomer | 410 (2x205) |
Dihedral restraints (ϕ/ψ) | 176 (2x88) |
Structural quality | |
Coordinate precision (Å) B * | |
N, Cα, C' | 0.35 ± 0.08 |
Heavy atoms | 0.66 ± 0.05 |
Restraint RMSD C | |
Distance restraints (Å) | 0.015 ± 0.003 |
Dihedral restraints (°) | 0.808 ± 0.102 |
Deviation from idealized geometry D | |
Bond lengths (Å) | 0.008 |
Bond angles (°) | 1.0 |
Ramachandran plot (%) E * | |
Preferred regions | 93.4 |
Allowed regions | 6.6 |
Generously allowed regions | 0 |
Disallowed regions | 0 |
WhatIf analysis F * | |
1st generation packing | 3.218 ± 1.105 |
2nd generation packing | 7.898 ± 2.540 |
Ramachandran plot appearance | 1.245 ± 0.578 |
Chi-1/Chi-2 rotamer normality | -3.492 ± 0.454 |
Backbone conformation | 2.384 ± 0.614 |
A 2412NOE cross peaks out of 2727 were assigned by CYANA. All numbers are given for the symmetric dimer.
B RMSD of the backbone coordinates to the mean structure.
C Analyzed by iCING. No distance/dihedral angle restraint was violated by more than 0.3 Å/5°, respectively, in any of the models.
D PDB validation and deposition server (ADIT).
E With Procheck.
F Structure Z-scores, a positive number is better than average.
* For residue 5–57 of the expression construct (RMSD < 2 Å).