Extended Data Table 1.
Data collection and refinement statistics.
|
T. thermophilus RodA Wild-type |
T. thermophilus RodA D255A |
|
|---|---|---|
| Data collection | ||
| Space group | C2 | C2 |
| Cell dimensions | ||
| a, b, c (Å) | 122.4, 80.0, 47.8 | 121.2, 79.2, 47.4 |
| α, β, γ(°) | 90.0, 91.1, 90.0 | 90.0, 91.1, 90.0 |
| Resolution (Å) | 40.0 - 2.9 (3.1 - 2.9)* | 40.0 - 3.2 (3.4 - 3.2)* |
| Rsym (%) | 10.6 (147.9) | 17.1 (204.9) |
| <I /σ (I)> | 6.69 (0.69) | 4.08 (0.44) |
| CC1/2 (%) | 99.7 (45.8) | 99.6 (41.7) |
| Completeness (%) | 98.4 (98.8) | 99.6 (99.5) |
| Multiplicity | 3.02 (3.15) | 3.43 (3.35) |
| Refinement | ||
| Resolution (Å) | 40.0 - 2.91 (2.99 - 2.91) | 40.0 - 3.19 (3.31 - 3.19) |
| No. reflections | 18684 (1851 in test set) | 13756 (1360 in test set) |
| Rwork/Rfree (%) | 22.9/27.4 | 27.7/30.2 |
| No. atoms | ||
| Protein | 2229 | 2201 |
| Solvent ions/lipids | 44 | 1 |
| Water | 52 | 8 |
| Average B-factors (Å2) | ||
| Protein | 104.2 | 111.0 |
| Lipids | 109.6 | - |
| Solvent ions | 105.4 | 125.9 |
| Waters | 87.6 | 89.9 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.005 | 0.002 |
| Bond angles (°) | 0.825 | 0.751 |
| Ramachandran Statistics | ||
| Favored (%) | 94.5 | 93.5 |
| Allowed (%) | 5.5 | 6.5 |
| Outliers (%) | 0.0 | 0.0 |
Each datasets was collected from a single crystal.
*
Values in parentheses are for highest resolution shell.