TABLE 2.
NMR structural statisticsd
| Restraints used in structure calculation | Value |
|---|---|
| No. of distance constraints | |
| Total | 1,572 |
| Intraresidue ( i − j = 0) | 548 |
| Sequential ( i − j = 1) | 349 |
| Medium range (1 < i − j < 5) | 212 |
| Long range ( i − j >5) | 463 |
| No. of torsion angle constraints | 74 |
| Φ | 37 |
| Ψ | 37 |
| No. of hydrogen bond restraints | 24 |
| Residual CYANA target function value | 0.45 Å2 |
| Residual NOE distance constraint violationsa | |
| (no. > 0.1 Å) | 1 |
| Residual dihedral angle constraint violationsa | |
| (no. > 5.0°) | 0 |
| Geometric statistics | |
| Avg backbone atom rmsd to meanb | 0.37 Å ± 0.07 Å |
| Avg heavy atom rmsd to meanb | 0.87 Å ± 0.13 Å |
| Ramachandran analysisc | |
| Residues in most favored regions | 84.9% |
| Residues in additional allowed regions | 15.1% |
| Residues in generously regions | 0.0% |
| Residues in disallowed regions | 0.0% |
a
Constraints violated in more than five structures.
b
rmsd for residues 2 to 80.
c
Residues 1 to 82.
d
Ten structures with the lowest CYANA target function were selected out of 100 structures, calculated using CYANA from randomized staring structures.