Table 1.
Data collection and refinement statistics (molecular replacement).
| Complex (PDB 7SBD) | Complex (PDB 7SBG) | FabIgE (PDB 7SD2) | |
|---|---|---|---|
| Data collection | |||
| Space group | P 21 21 21 | P 21 21 21 | I 1 2 1 |
| Cell dimensions | |||
| a, b, c (Å) | 57.96, 77.47, 144.55 | 52.33, 71.45, 132.52 | 91, 103.9, 180.2 |
| α, β, γ (°) | 90, 90, 90, | 90, 90, 90 | 90, 94.26, 90 |
| Resolution (Å) | 29.42–3.04 | 37.57–3.34 | 44.96–3.75 |
| (3.15–3.04)a | (3.46–3.34) | (3.88–3.75) | |
| Rmerge | 0.057 (0.27) | 0.074 (0.438) | 0.11 (0.44) |
| I/σI | 7.12 (1.93) | 17.06 (2.89) | 8.1 (2.3) |
| Completeness (%) | 99.02 (93.21) | 98.41 (95.33) | 99.20 (99.20) |
| Redundancy | 2.0 (2.0) | 1.8 (1.8) | 3.3 (3.3) |
| Refinement | |||
| Resolution (Å) | 29.42–3.04 | 37.57–3.34 | 44.96–3.75 |
| (3.15–3.04) | (3.46–3.34) | (3.88–3.75) | |
| No. reflections | 12929 (1181) | 7616 (723) | 17152 (1680) |
| Rwork/Rfree | 22.77/25.38 | 24.54/29.59 | 24.66/28.43 |
| No. atoms | |||
| Protein | 4017 | 3721 | 8148 |
| Carbohydrate | 60 | 38 | 0 |
| Water | 0 | 0 | 0 |
| B-factors (Å2) | |||
| Protein | 63.74 | 72.91 | 102.02 |
| Ligand/ion | 80.26 | 91.64 | |
| Water | |||
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.003 | 0.003 | 0.002 |
| Bond angles (°) | 0.65 | 0.64 | 0.57 |
aValues in parentheses are for the highest-resolution shell.