Table 1. X-ray data collection and refinement statistics.
| Data collection and processing | ||||
|---|---|---|---|---|
| Native | SeMet 1 | SeMet 2 | SeMet 1 + 2 | |
| Space group | P41 | P41 | P41 | P41 |
| Wavelength | 0.97793 | 0.9793 | 0.9793 | 0.9793 |
| No. xtals | 1 | 1 | 1 | 2 |
| Source | SLS | PETRA | PETRA | PETRA |
| Detector | Pilatus 6M | Pilatus6M | Pilatus 6M | Pilatus 6M |
| Mol/AU | 2 | 2 | 2 | 2 |
| a,b,c (Å) | 87.3 87.3 81.1 | 88.99 88.99 76.96 | 89.14 89.14 77.22 | 88.99 88.99 76.96 |
| α, β, γ (°) | 90 90 90 | 90 90 90 | 90 90 90 | 90 90 90 |
| Resolution (Å) | 87.3–2.74 (2.81–2.74)* |
48.7–3.3 (3.9–3.3) |
48.8–3.2 (3.3–3.2) |
48.7–3.3 (3.4–3.3) |
| Rmeas | 8.2 (155.1) | 17.2 (153.4) | 18.8 (173.4) | 18.7 (167.8) |
| I/σI | 17.3 (1.4) | 7.5 (1.1) | 7.2 (1.0) | 10.4 (1.4) |
| Completeness (%) | 99.8 (98.5) | 100.0 (100.0) | 99.9 (98.8) | 100.0 (100.0) |
| Redundancy | 9.4 (8.7) | 7.1 (7.2) | 7.0 (6.3) | 14.1 (14.1) |
| Refinement | Phasing | |||
| Resolution (Å) | 87.3–2.7 | FOM 0.39 | ||
| No. reflections | 17103 | BAYES-CC 38.1 | ||
| Rwork/Rfree(%) | 21.6/26.1 | 12 Selenium-sites | ||
| No. atoms: | ||||
| Protein/ Ligands |
3432/6 | |||
| Water | 10 | |||
| aver. B (Å2) | 90.4 | |||
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.0076 | Ramachandran plot: 98.0% favourable, 0% outliers |
||
| Bond angles (°) | 1.27 | |||
* Values in parentheses are for highest resolution shell.