TABLE 2.
X-ray data collection and refinement statistics for ALDH3A and ALDH2
Data collection and refinement statistics (molecular replacement) are shown below.
| ALDH3A1 (apo)a | ALDH3A1 (Aldi-1)a | ALDH2 (Aldi-3)a | |
|---|---|---|---|
| Data collection | |||
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | a = 61.41, b = 86.08, and c = 170.40 Å; α = 90.0, β = 90.0, and γ = 90.0° | a = 61.38, b = 85.73, and c = 169.56 Å; α = 90.0, β = 90.0, and γ = 90.0° | a = 140.52, b = 151.05, and c = 177.02 Å; α = 90.0, β = 90.0, and γ = 90.0° |
| Resolution (Å) | 50.0-1.48 (1.51-1.48)b | 50.0-1.51 (1.54-1.51) | 50-2.10 (2.14-2.10) |
| Rsym or Rmerge | 0.058 (0.33) | 0.058 (0.39) | 0.098 (0.53) |
| I/σI | 19.6 (4.1) | 18.6 (2.9) | 18.1 (3.2) |
| Completeness (%) | 97.8 (92.3) | 97.7 (97.8) | 99.7 (99.7) |
| Redundancy | 4.7 (4.0) | 4.4 (3.4) | 5.5 (5.4) |
| Refinement | |||
| Resolution (Å) | 50.0-1.48 | 50.0-1.51 | 50.0-2.10 |
| No. of reflections | 139,344 | 130,505 | 212,188 |
| Rwork/Rfree | 0.16/0.19 | 0.18/0.20 | 0.17/0.23 |
| No. of atoms | |||
| Protein | 7186 | 7224 | 30,543 |
| Ligand/ion | 12 | 32 | 260 |
| Water | 1094 | 1160 | 2597 |
| B-factors | |||
| Protein | 15.1 | 19.1 | 25.5 |
| Ligand/ion | 22.0 | 25.8 | 34.4 |
| Water | 25.4 | 29.7 | 30.9 |
| Root mean square deviations | |||
| Bond lengths (Å) | 0.015 | 0.015 | 0.01 |
| Bond angles | 1.54° | 1.51° | 1.31° |
a One crystal was used for each data collection protocol.
b Values in parentheses are for highest resolution shell.