Table 1.
NMR Distance & Dihedral Restraints | Monomer | Pentamer |
---|---|---|
Distance restraints | ||
Total NOE | 1014 | 1014 × 5 |
Intra-residue | 321 | 321 × 5 |
Inter-residue | 693 | 693 × 5 |
Sequential (|i-j| = 1) | 348 | 348 × 5 |
Medium-range (|i-j| ≤ 4) | 324 | 324 × 5 |
Long-range (|i-j| > 4) | 21 | 21 × 5 |
Hydrogen bonds | 106 | 106 × 5 |
Total dihedral angle restraints | 152 | 154 × 5 |
Phi | 76 | 77 × 5 |
Psi | 76 | 77 × 5 |
PRE restraints | 219 | 226 × 5 |
Upper | 107 | 114 × 5 |
Lower | 112 | 112 × 5 |
Inter-subunit distance restraints from EM and RDCa | ||
Total constraints | 600 | |
Upper | 300 | |
Lower | 300 | |
| ||
Structure Statistics | ||
| ||
Violations (mean and s.d.) | ||
Upper distance restraints (Å) | 0.0075 ± 0.0008 | 0.0157 ± 0.0010 |
Lower distance restraints (Å) | 0.0016 ± 0.0010 | 0.0102 ± 0.0012 |
Dihedral angle restraints (°) | 0.130 ± 0.010 | 0.338 ± 0.028 |
Max. dihedral angle violation (°) | 1.29 | 3.32 |
Max. distance restraint violation (Å) | 0.24 | 0.63 |
Average pairwise r.m.s.d.b (Å) | ||
Heavy | 1.04 ± 0.11c | 0.91 ± 0.14c |
2.27 ± 0.25d | 1.50 ± 0.36d | |
Backbone | 0.67 ± 0.13c | 0.50 ± 0.17c |
1.66 ± 0.18d | 0.95 ± 0.30d | |
Ramachandran Plot | ||
Residues in most favored regions | 88.6% | 86.3% |
Residues in allowed regions | 11.3% | 13.0% |
Residues in disallowed regions | 0.1% | 0.7% |
| ||
PDB code | 2M6B | 2M6I |
RDC values used to generate pentamer restraints were obtained from the previous study (Canlas et al., 2008).
The rmsd to the average coordinates was calculated from 15 structures.
Calculated over the helical TM regions (residues 220-241, 250-270, 289-305, 398-421)
Calculated over residues 215-425