TABLE 3.
Data collection, phasing, and refinement statistics
| Apo-PAS1 | SeMet-PAS1-toluene | PAS1–1,2,4-TMB | |
|---|---|---|---|
| Data collection | |||
| Space group | P21 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 41.11, 49.31, 56.22 | 41.34, 47.74, 126.52 | 45.39, 51.02, 100.73 |
| α, β, γ (degrees) | 90, 109.22, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength | 0.9795 | 0.9794 | 0.9795 |
| Resolution (Å) | 50–1.70 (1.73–1.70)a | 50–1.65 (1.68–1.65) | 50–1.96 (1.99–1.96) |
| No. of total reflections | 174,101 | 398,442 | 235,138 |
| No. of unique reflections | 23,475 | 30,287 | 17,149 |
| Redundancy | 7.4 (7.3) | 13.2 (12.6) | 13.7 (11.9) |
| Completeness (%) | 100.0 (100.0) | 97.9 (99.5) | 98.8 (98.8) |
| Rsym (%)b | 10.2 (61.7) | 9.4 (31.7) | 12.0 (52.9) |
| I/σ(I) | 32.94 (5.00) | 48.62 (12.12) | 49.98 (6.94) |
| Refinement | |||
| Resolution (Å) | 25.0–1.70 | 25.0–1.65 | 30.0–2.00 |
| No. of reflections | 22,211 | 28,907 | 14,675 |
| Rwork/Rfreec | 0.15/0.22 | 0.18/0.23 | 0.20/0.27 |
| Model composition | |||
| Protein | 247 aa | 249 aa | 242 aa |
| Waters | 229 | 308 | 160 |
| Ligands | 2 toluene | 2 1,2,4-TMB | |
| Root mean square deviations | |||
| Bond lengths (Å) | 0.022 | 0.021 | 0.017 |
| Bond angles (degrees) | 2.039 | 2.024 | 1.868 |
a The numbers in parentheses describe the relevant value for the highest 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‖Fo| − |Fc‖/Σ|Fo|, crystallographic R factor, and Rfree = Σ‖Fo| − |Fc‖/Σ|Fo|, where all reflections belong to a test set of randomly selected data.