Table 1.
Data collection and refinement statistics
| ALDH2 | C302S ALDH2*2 | |
|---|---|---|
| Data collection | ||
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 101.9,176.8, 102.5 | 102.1,176.9,102.3 |
| α, β, γ (°) | 90.0, 94.5, 90.0 | 90.0, 94.6, 90.0 |
| Resolution (Å) | 1.69 (1.74–1.69)a | 1.86 (1.89–1.86) |
| Rmerge | 0.077 (0.27) | 0.090 (0.46) |
| I/σI | 11.4 (2.7) | 14.0 (2.2) |
| Completeness (%) | 93.1 (90.9) | 98.7 (75) |
| Redundancy | 2.7 (2.4) | 3.7 (2.9) |
| Refinement | ||
| Resolution (Å) | 46.0–1.69 | 50.0–1.86 |
| No. reflections | 363,986 (32,124) | 293,169 (25,560) |
| Rwork/Rfree | 0.18/0.20 (0.28/0.34) | 0.14/0.17 (0.21/0.22) |
| No. atoms | ||
| Protein | 30,853 | 30,736 |
| Ligand/ion | 276 | 300 |
| Water | 4,009 | 3,408 |
| B-factors | ||
| Protein | 19.2 | 32.2 |
| Ligand/ion | 21.6 | 33.6 |
| Water | 24.5 | 36.9 |
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.008 | 0.005 |
| Bond angles (°) | 1.02 | 0.91 |
Each structure was determined from a single crystal. Twin fractions are 0.28 for ALDH2 and 0.38 for C302S ALDH2*2.
a
Values in parentheses are for highest-resolution shell.