Table 1.
Data collection and refinement statistics (molecular replacement).
| pH 5.5 (PDB 6P8I) | pH 7.0 (PDB 6V02) | |
|---|---|---|
| Data collection | ||
| Space group | P 1 21 1 | P 1 21 1 |
| Cell dimensions | ||
| a, b, c (Å) | 50.8 66.2 123.1 | 50.8 66.2 124.5 |
| α, β, γ (°) | 90 99.2 90 | 90 100.5 90 |
| Resolution (Å) | 40.0–2.5 (2.63–2.54) | 35.9–2.80 (2.90–2.80) |
| Rmerge | 0.072 (0.62) | 0.058 (0.54) |
| I/σI | 18.4 (2.13) | 14.8 (1.87) |
| Completeness (%) | 98.4 (91.0) | 90.5 (42.4) |
| Redundancy | 3.7 (3.4) | 2.0 (2.0) |
| Refinement | ||
| Resolution (Å) | 40.0–2.5 (2.63−2.54) | 35.9–2.8 (2.90−2.80) |
| No. reflections | 99,803 (8816) | 36,270 (1693) |
| Rwork/Rfree | 0.232 (0.321)/0.298 (0.359) | 0.240 (0.389)/0.308 (0.404) |
| No. atoms | ||
| Protein | 5306 | 4570 |
| Ligand/ion/carbohydrate | 61 | 14 |
| Water | 28 | 74 |
| B-factors | 37.7 | 45.2 |
| Protein | 36.1 | 44.9 |
| Ligand/ion/carbohydrate | 160.4 | 92.6 |
| Water | 61.2 | 52.6 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.007 | 0.007 |
| Bond angles (°) | 1.30 | 1.28 |