TABLE 1.
Data collection and refinement statistics
| DosS ABD | DosT ABD | |
|---|---|---|
| Data collection | ||
| X-ray source | PAL 6B | PAL 6B |
| Wavelength (Å) | 0.97908 | 1.1000 |
| Space group | P41212 | P212121 |
| Unit cell parameters (Å) | 53.2 × 53.2 × 184.6 | 50.9 × 65.9 × 72.7 |
| Resolution limit (Å) | 50–1.8 (1.83–1.80)a | 40–1.9 (1.93–1.90)a |
| Total reflections | 571,828 | 125,573 |
| Unique reflections | 25,671 (1,278) | 19,905 (994) |
| Redundancy | 22.3 (20.8) | 6.3 (5.8) |
| Completeness (%) | 99.9 (99.9) | 99.9 (100.0) |
| Rsymb | 0.081 (0.459) | 0.098 (0.434) |
| Average I/σ(I) | 56.0 (8.3) | 21.9 (4.2) |
| Refinement | ||
| Space group | P41212 | P212121 |
| Resolutions (Å) | 46–1.9 | 32–1.9 |
| Reflections (working) | 20,025 | 18,850 |
| Reflections (test) | 1,093 | 1,016 |
| Rworkc | 0.186 | 0.194 |
| Rfreec | 0.236 | 0.232 |
| Number of water molecules | 190 | 144 |
| r.m.s.d. from ideal geometryd | ||
| Bond length (Å) | 0.015 | 0.012 |
| Bond angle | 1.458° | 1.353° |
| Average B factors (Å) | ||
| Molecule A (main/side chain) | 20.5 (19.2/21.9) | 17.8 (16.5/19.2) |
| Molecule B (main/side chain) | 22.8 (21.3/24.4) | 20.0 (19.3/20.8) |
| Waters | 31.4 | 25.3 |
a Numbers in parentheses describe the relevant value for the last resolution shell.
b Rsym = Σ|Ii − 〈I〉|/ΣI where Ii is the intensity of the ith observation and 〈I〉 is the mean intensity of the reflections.
c Rwork = Σ‖Fobs| − |Fcalc‖/Σ|Fobs|, crystallographic Rfactor, and Rfree = Σ‖Fobs| − |Fcalc‖/Σ|Fobs| when all reflections belong to a test set of randomly selected data.
d r.m.s.d., root mean square deviation.