Table 1. NMR calculation statistics for an ensemble of the 20 lowest energy structures of ALYREF fragment (ALYREF54–155) bound to ORF57103–120 (PDB code 2YKA).
Total number of NMR restraints | 2629 |
Number of NOE restraints | 2427 |
Intra-residue | 534 |
Sequential | 651 |
Medium range (2≤i≤4) | 448 |
Long range intramolecular (5≤i) | 794 |
Intermolecular | 122 |
Dihedral | 164 |
Hydrogen bonds | 38 |
Mean number of NOE violations >0.1 Å | 0.0108±0.0010 |
Mean number of dihedral violations >5° | 0.3144±0.0375 |
Mean Cyana target function, Å2 | 1.58±0.18 |
Coordinate precision, Å | |
RMSD (ALYREF74–152+ORF57106–120) | |
Backbone | 0.26±0.07 |
Heavy atom | 0.81±0.08 |
RMSD (ALYREF74–152) | |
Backbone | 0.21±0.05 |
Heavy atom | 0.73±0.06 |
RMSD (ORF57106–120) | |
Backbone | 0.29±0.13 |
Heavy atom | 1.01±0.19 |
Ramachandran plot (ALYREF74–152+ORF57106–120), % residues in regions: | |
Favored | 79.8 |
Additional | 20.2 |
Generous | 0.0 |
Disallowed | 0.0 |