TABLE 2.
Data collection and refinement statistics
| Parameter | Value for complexa |
|
|---|---|---|
| Fab 3/11 + peptide reported under PDB accession no. 4WHY | Fab 3/11 + peptide reported under PDB accession no. 4WHT | |
| Data collection statistics | ||
| Space group | P21 | P1 |
| No. of complexes per AUb | 4 | 12 |
| Cell dimensions | ||
| a, b, c (Å) | 64.76, 205.51, 69.02 | 64.79, 128.23, 163.63 |
| α, β, γ (°) | 90, 103.18, 90 | 88.79, 94.36, 96.15 |
| Resolution range (Å) | 50.00–2.62 (2.76–2.62) | 48.74–2.22 (2.34–2.22) |
| Rmerge | 0.068 (0.444) | 0.072 (0.383) |
| I/σI | 9.9 (1.6) | 9.0 (1.8) |
| Completeness (%) | 97.0 (87.5) | 95.4 (81.4) |
| Redundancy | 3.2 (2.1) | 2.4 (1.8) |
| Refinement statistics | ||
| Resolution range (Å) | 47.97–2.62 | 32.50–2.22 |
| No. of reflections | 50,781 | 246,026 |
| Rwork/Rfree | 0.204/0.258 | 0.209/0.243 |
| No. of atoms | ||
| Protein | 13,022 | 39,256 |
| Ligand | ||
| Water | 156 | 850 |
| No. of residues per AU | 1,710 | 5,169 |
| Mean temp factors (B factors) | ||
| Protein | 59.61 | 41.72 |
| Ramachandran statistics (%) | ||
| Favored | 96.4 | 97.2 |
| Allowed | 3.0 | 2.5 |
| Outliers | 0.6 | 0.3 |
| RMSD | ||
| Bond length (Å) | 0.01 | 0.01 |
| Bond angles (°) | 1.25 | 1.23 |
a
Values in parentheses correspond to the highest-resolution shell.
b
AU, asymmetric unit.