TABLE 1.
Crystallographic Data and Refinements
| Structure | I-OnuI | I-OnuI-e-Therm | I-OnuI-e-ThermE178D | I-OnuI-e-Therm-bCtxA | I-OnuI-e-Therm-hChr11v1 | IOnuI-e-Therm-hChr11v2 | I-OnuI-e-Therm-hChr11v3 |
|---|---|---|---|---|---|---|---|
| (shortened name in manuscript) | eOnuTherm | eOnuTherm-E178D | eOnuTherm-bCtxA |
eOnuTherm-hChr11v1 (‘Intermediate #1’) |
eOnuTherm-hChr11v2 (‘Intermediate #2’) |
eOnuTherm-hChr11v3 (‘Final’) |
|
| PDB Code | 3QQY | 6UVW | 6UWG | 6UW0 | 6UWH | 6UWJ | 6UWK |
| Data Collection | |||||||
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 |
| Cell dimensions | |||||||
| a, b, c (Å) | 37.95, 73.93, 166.93 | 75.43, 82.26, 167.40 | 39.32, 73.52, 163.53 | 75.25, 79.68, 168.94 | 38.89, 72.99, 163.75 | 38.29, 62.59, 157.40 | 38.37, 62.64, 160.20 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 44.46 – 2.40 | 50.00 – 2.55 | 50.00 – 2.22 | 50.00 – 2.70 | 50.00 – 2.30 | 50.00 – 1.85 | 50.00 – 2.53 |
| Rmerge | 0.080 (0.140) | 0.073 (0.377) | 0.057 (0.341) | 0.075 (0.416) | 0.058 (0.428) | 0.035 (0.162) | 0.071 (0.335) |
| I/σI | 18.6 (9.62) | 32.6 (4.17) | 30.09 (4.08) | 34.00 (4.63) | 30.32 (4.32) | 51.34 (10.53) | 32.34 (5.75) |
| Completeness (%) | 96.8 (91.0) | 98.6 (90.0) | 99.5 (95.8) | 98.7 (90.5) | 97.4 (99.3) | 99.7 (96.7) | 99.0 (91.7) |
| Redundancy | 6.7 (4.8) | 11.9 (8.5) | 6.5 (5.0) | 11.4 (9.1) | 8.6 (7.2) | 11.3 (7.3) | 11.2 (8.7) |
| CC 1/2 | 0.955 | 0.909 | 1.003 | 0.908 | 0.997 | 0.990 | |
| Refinement | |||||||
| No. Reflections | 18568 | 34193 | 24196 | 27508 | 20908 | 33033 | 13362 |
| Rwork (Rfree) | 0.189 (0.240) | 0.223 (0.261) | 0.193 (0241) | 0.223 (0.281) | 0.204 (0.250) | 0.191 (0.234) | 0.233 (0.288) |
| No. Complex in ASU | 1 | 2 | 1 | 2 | 1 | 1 | 1 |
| No. Atoms | |||||||
| Protein | 2419 | 4522 | 2338 | 4396 | 2280 | 2283 | 2273 |
| DNA | 1060 | 2200 | 1060 | 2204 | 1060 | 1025 | 1022 |
| Ca2+ | 0 | 5 | 4 | 5 | 4 | 4 | 8 |
| Mg2+ | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
| Water | 73 | 23 | 88 | 10 | 36 | 139 | 31 |
| Ethylene glycol | 0 | 0 | 30 | 30 | 10 | 0 | 10 |
| B-factor | 30.56 | 51.30 | 35.80 | 52.50 | 40.54 | 27.44 | 37.22 |
| RMS deviations | |||||||
| Bond lengths (Å) | 0.018 | 0.005 | 0.006 | 0.008 | 0.006 | 0.010 | 0.002 |
| Bond angles (°) | 2.217 | 0.743 | 0.799 | 0.968 | 0.785 | 1.136 | 0.469 |
| Ramachandran | |||||||
| Preferred (%) | 90.40 | 94.70 | 97.30 | 93.13 | 95.89 | 96.56 | 96.23 |
| Allowed (%) | 8.50 | 5.13 | 2.70 | 6.53 | 3.77 | 3.09 | 3.42 |
| Outliers (%) | 1.10 | 0.17 | 0.00 | 0.34 | 0.34 | 0.34 | 0.34 |