Table 1.
Data collections and structure refinement statistics.
| D2Rspi (PDB 7DFP) | |
|---|---|
| Data collection | |
| Space group | C2 |
| Cell dimensions | |
| a, b, c (Å) | 161.9, 40.5, 165.9 |
| α, β, γ (°) | 90, 116.5, 90 |
| Resolution (Å) | 43.1-3.1 (3.2-3.1)a |
| Rsplit (%) | 18.8 (73.2) |
| CC1/2 | 0.97 (0.58) |
| I / σ(I) | 4.4 (1.5) |
| Completeness (%) | 100 (100) |
| Redundancy | 99.8 (45.4) |
| Refinement | |
| Resolution (Å) | 43.1-3.1 (3.2-3.1) |
| No. reflections | 18,048 |
| Rwork / Rfree | 18.5 / 21.7 (26.7/31.7) |
| No. atoms | |
| Protein | 5896 |
| Ligand | 29 |
| B factors | |
| Protein | 97.1 |
| Ligand | 105.9 |
| R.M.S. deviations | |
| Bond lengths (Å) | 0.002 |
| Bond angles (°) | 0.56 |
aValues in parentheses are for highest-resolution shell.