TABLE 1.
Crystallographic X-ray diffraction and refinement statistics
| Parameter | Value for M2e peptide + Fab65 |
|---|---|
| Data statistics | |
| Wavelength (Å) | 0.980 |
| No. of reflections (unique reflections) | 429,800 (109,543) |
| Resolution range (Å) | ∼50.0–1.60 (∼1.66–1.60) |
| Completeness (%) | 96.9 (95.2) |
| Rmerge (%)a | 5.4 (67.4) |
| I/σ | 24.2 (1.8) |
| Space group | P1 |
| Unit cell parameters | a = 40.4 Å, b = 72.3 Å, c = 78.4 Å |
| α = 86.9o, β = 77.5o, γ = 84.6o | |
| Refinement statistics | |
| Resolution range (Å) | ∼38.4–1.6 |
| No. of reflections | 104,049 |
| R/Rfree (%)b | 19.3/24.3 |
| RMSD | |
| Bonds (Å) | 0.019 |
| Angles (°) | 1.96 |
| No. of water molecules | 691 |
| Average B (Å2) | 26.8 |
| Ramachandran statistics (%)c | |
| Favored | 97.5 |
| Allowed | 2.2 |
| Outlier | 0.1 |
a
Rmerge = Σ|I − 〈I〉|/Σ〈I〉, where I and 〈I〉 are the measured and averaged intensities of multiple measurements of the same reflection, respectively. The summation is over all the observed reflections.
b
R = Σ|Fo − Fc|/Σ|Fo| calculated for all observed data. Rfree = Σ|Fo − Fc|/Σ|Fo| calculated for a specified number of randomly chosen reflections that were excluded from the refinement.
c
Calculated using RAMPAGE (57).