Table 1.
Data collection and refinement statistics
| NaD1–PA | |
|---|---|
| Data collection | |
| Space group | C 2 2 21 |
| No. of molecules in AU | 20 + 14 |
| Cell dimensions | |
| a, b, c (Å) | 114.22 154.93 136.00 |
| α, β, γ (°) | 90.00, 90.00, 90.00 |
| Wavelength (Å) | 0.9537 |
| Resolution (Å)a | 47.06-2.50 (2.60-2.50) |
| Rsym or Rmergea | 0.098 (0.612) |
| I / σIa | 7.6 (1.5) |
| CC(1/2)a | 0.992 (0.630) |
| Completeness (%)a | 98.4 (99.8) |
| Redundancya | 2.9 (2.9) |
| Wilson B-factor (Å2) | 32.8 |
| Refinement | |
| Resolution (Å) | 44.47-2.50 |
| No. of reflections | 41,062 |
| Rwork / Rfree | 0.2031/0.2519 |
| No. of non-hydrogen atoms | |
| Protein | 7380 |
| Ligand/ion | 475 |
| Water | 451 |
| B-factors | |
| Protein | 42.42 |
| Ligand/ion | 64.20 |
| Water | 36.43 |
| r.m.s. deviations | |
| Bond lengths (Å) | 0.007 |
| Bond angle (°) | 1.10 |
| Ramachandran plot (%) | |
| Favored | 95.87 |
| Allowed | 4.13 |
| Disallowed | 0.00 |
aValues in parentheses are for highest-resolution shell