Table 1.
NMR refinement statistics of the 20 model ensembles of SR-BI.
| Experimental constraints | ||
|
| ||
| Distance constraints | ||
| Long | 0 | |
| Medium [1<(i-j)≤5] | 81 | |
| Sequential [ (i-j)=1] | 234 | |
| Intraresidue [i=j] | 254 | |
| Total | 569 | |
| Dihedral angle constraints (ϕ and ψ) | 119 | |
|
| ||
| Average atomic R.M.S.D. to the mean structure (Å) | ||
|
| ||
| SR-BI residues | ||
|
| ||
| Helix 1 (Residues 407–419) | ||
| Backbone (Cα, C′, N) | 0.56 ± 0.20 | |
| Heavy atoms | 1.31 ± 0.26 | |
| Helix 2 (Residues 427–416) | ||
| Backbone (Cα, C′, N) | 0.48 ± 0.17 | |
| Heavy atoms | 1.14 ± 0.25 | |
| Helix 3 (Residues 439–468) | ||
| Backbone (Cα, C′, N) | 1.33 ± 0.65 | |
| Heavy atoms Helix | 1.90 ± 0.71 | |
|
| ||
| WHATCHECK quality indicators | ||
|
| ||
| Z-score | −1.44 ± 0.21 | |
|
| ||
| RMS Z-score | ||
|
| ||
| Bond lengths | 0.61 ± 0.02 | |
|
| ||
| Bond angles | 0.61 ± 0.03 | |
|
| ||
| Bumps | 0 ± 0 | |
|
| ||
| Lennard-Jones energy a (kJ mol−1) | −1,076 ± 68 | |
|
| ||
| Constraint violations | ||
|
| ||
| NOE distance | Number > 0.5 Å | 0 ± 0 |
|
| ||
| NOE distance | RMSD (Å) | 0.0227 ± 0.0031 |
|
| ||
| Torsion angle violations | Number > 5 ° | 0 ± 0 |
|
| ||
| Torsion angle violations | RMSD (°) | 0.546 ± 0.128 |
|
| ||
| Ramachandran statistics (% of all residues) | ||
|
| ||
| Most favored | 95.3 ± 1.8 | |
| Additionally allowed | 2.9 ± 2.1 | |
| Generously allowed | 1.3 ± 1.2 | |
| Disallowed | 0.5 ± 1.0 | |
a
Nonbonded energy was calculated in XPLOR-NIH.