TABLE 2.
Summary of conformational constraints and structural statistics for 20 energy‐refined conformers of the chimera of SURP1 and S1BRp (res. 295–327)
| NMR distance and dihedral angle constraints | |
|---|---|
| Distance constraints | |
| Total NOE | 1,825 |
| Intra‐residue | 407 |
| Inter‐residue | |
| Sequential (|i – j| = 1) | 456 |
| Medium‐range (1 < |i – j| < 4) | 517 |
| Long‐range (|i – j| ≥ 5) | 445 |
| NOEs between SURP1 and S1BR | 163 |
| φ/ψ dihedral angle constraint (TALOS) | 107 |
| χ 1 dihedral angle constraint, | 53 |
| Structure statistics | |
|---|---|
| AMBER energies (kcal/Mol) | |
| Mean Amber energy | −3,802.9 ± 9.5 |
| Mean restraint violation energy | 4.37 ± 0.31 |
| Mean distant violation energy | 3.59 ± 0.21 |
| Mean angle violation energy | 0.79 ± 0.19 |
| Ramachandran plot statistics (%) | |
| Residues in most favored regions | 98.6 |
| Residues in additionally allowed regions | 1.4 |
| Residues in generously allowed regions | 0.0 |
| Residues in disallowed regions | 0.0 |
| Average r.m.s.d. from mean coordinates (Å) a | |
| Backbone | 0.32 ± 0.08 |
| Heavy atoms | 0.97 ± 0.10 |
Abbreviations: NOE: nuclear Overhauser effect; S1BR: “SURP1‐binding site”‐containing region.
a
For residues 48–103 of SURP1 and residues 305−322 of S1BRp.