TABLE 4.
Crystallographic data collection and refinement statistics
| Parameter | Value(s)a for Fab N60-i3-gp120 (W69A/S115W)93TH057-M48U1 |
|---|---|
| Data collection | |
| Wavelength (Å) | 0.9795 |
| Space group | P21212 |
| Cell parameters | |
| a, b, c (Å) | 95.2, 101.2, 108.7 |
| α, β, γ (°) | 90, 90, 90 |
| Molecules (a.u.f) | 4 |
| Resolution (Å) | 50–3.05 (3.05–3.00) |
| No. of reflections | |
| Total | 78,160 |
| Unique | 19,540 |
| Rmergeb (%) | 22.0 (69.1) |
| I/σ | 5.1 (1.2) |
| Completeness (%) | 87.6 (67.6) |
| Redundancy | 4.0 (3.7) |
| Refinement statistics | |
| Resolution (Å) | 108.8–3.0 |
| Rc (%) | 24.9 |
| Rfreed (%) | 30.6 |
| No. of atoms | |
| Protein | 6,014 |
| Water | 9 |
| Ligand | 180 |
| Overall B value (Å2) | |
| Protein | 31.2 |
| Water | 21.7 |
| Ligand | 60.8 |
| Root mean square deviation | |
| Bond lengths (Å) | 0.008 |
| Bond angles (°) | 1.52 |
| Ramachandrane (%) | |
| Favored | 78.4 |
| Allowed | 12.9 |
| Outliers | 8.7 |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge = ∑|I − <I>|/∑I, where I is the observed intensity and <I> is the average intensity obtained from multiple observations of symmetry-related reflections after rejections.
c
R = ∑‖Fo|− |Fc‖/∑|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
d
Rfree was defined by Brünger (50).
e
Calculated with MolProbity.
f
a.u., arbitrary units.