Table 1.
Crystallographic data and refinement statistics.
| BesA – SeMet | BesA – SeMet | BesA – native | BesA – native | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P212121 | P212121 | P21 | C2 |
| Cell dimensions | ||||
| a, b, c (Å) | 73.71, 151.93, 155.46 | 73.74, 152.13, 155.49 | 78.20, 73.74, 152.23 | 83.20, 52.50, 76.53 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 98.06, 90 | 90.0, 98.04, 90.0 |
| Wavelength (Å) | 0.9787 | 0.9787 | 0.9800 | 0.9800 |
| Resolution (Å) | 66.6–2.60 | 77.87–2.35 | 73.74–2.53 | 44.3–2.60 |
| (2.68–2.60) | (2.40–2.35) | (2.60–2.53) | (2.72–2.60) | |
| Rsym | 0.116 (0.646) | 0.106 (0.715) | 0.0755 (0.171) | 0.036 (0.147) |
| I/σ(I) | 12.8 (3.6) | 12.3 (2.2) | 10.0 (5.1) | 16.2 (4.4) |
| Completeness (%) | 99.91 (99.64) | 98.53 (89.55) | 95.6 (91.3) | 95.25 (78.35) |
| Redundancy | 6.0 (5.1) | 10.7 (6.0) | 3.6 (3.5) | 3.3 (2.7) |
| Refinement | ||||
| Resolution (Å) | 77.87–2.35 | 73.28–2.53 | 44.3–2.6 | |
| No. reflections | 68,894 | 52,051 | 9,270 | |
| Rwork/Rfree | 0.236/0.264 | 0.257/0.286 | 0.206/0.286 | |
| No. atoms | ||||
| Protein | 8,284 | 8156 | 2134 | |
| Ligand/ion | 0 | 0 | 5 | |
| Water | 178 | 111 | 18 | |
| B-factors (Å2) | ||||
| Protein | 42.70 | 36.9 | 76.1 | |
| Ligand/ion | – | – | 96.5 | |
| Water | 34.60 | 23.2 | 59.8 | |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.018 | 0.015 | 0.011 | |
| Bond angles (°) | 1.81 | 1.66 | 1.52 | |
| Ramachandran plot | ||||
| Most favoured (%) | 96.47 | 98.17 | 96.70 | |
| Outliers (%) | 0.00 | 0.00 | 1.10 | |
Values in parenthesis are for the highest resolution shell.