Table 3.
Data collection and refinement statistics.
| Apo T244A | T244A-NAD+ | T244A-NADH | Apo ALDH2 | |
|---|---|---|---|---|
| PDB Code | 3n81 | 3n83 | 3n82 | 3n80 |
| Cell Dimensions (Å) | 141.8, 152.2, 177.3 | 145.1, 151.0, 177.7 | 142.2, 150.7, 177.3 | 141.7, 152.3, 177.3 |
| Resolution Range (Å) | 50.0 – 1.7 | 50.0 – 1.9 | 50.0 – 2.25 | 50.0 – 1.5 |
| Unique Reflections | 416,273 | 305,300 | 179,717 | 599,824 |
| Completeness (%) | 99.3 (98.4) | 99.8 (99.7) | 99.7 (98.1) | 98.9 (100) |
| Redundancy | 5.7 (4.0) | 6.0 (5.7) | 4.4 (3.3) | 3.1 (3.0) |
| <I>/σ<I> | 16.4 (2.4) | 20.6 (2.9) | 16.0 (4.8) | 20.1 (3.6) |
| Rmerge (%) | 9.2 (50.3) | 8.7 (53.9) | 7.3 (22.7) | 5.6 (26.7) |
| Refinement | ||||
| Rfree/Rwork (%) | 21.7/18.0 | 23.2/18.9 | 21.9/16.8 | 17.5/14.9 |
| Average B-value (Å2) | 18.1 | 21.2 | 25.6 | 13.1 |
| r.m.s.d bond lengths (Å)a | 0.012 | 0.011 | 0.008 | 0.013 |
| r.m.s.d bond angles (°)a | 1.27 | 1.26 | 1.07 | 1.54 |
Space group for all structures is orthorhombic (P212121). Values in parentheses correspond to the highest resolution shell.
a
Root-mean-square deviations (RMSDs) from ideal geometry of the final model.