Table 2. X-ray diffraction data collection and refinement statistics.
| kUNG–dsDNA | kUNG crystal form 1 | kUNG crystal form 2 | |
|---|---|---|---|
| PDB accession code | 5NNU | 5NN7 | 5NNH |
| Space group | P21 | P21 | C2 |
| a, b, c, (Å) | 82.08, 70.77, 140.19 | 42.87, 43.04, 57.39 | 105.20, 53.81, 40.81 |
| α/β/γ (°) | 90.00, 94.36, 90.00 | 90.00, 99.34, 90.00 | 90.00, 93.39, 90.00 |
| Resolution range (Å) | 49.20–2.97 | 56.63–2.50 | 52.51–2.20 |
| Number of unique reflections | 32502 | 7306 | 11642 |
| R merge | 0.144 (0.688) | 0.06 (0.134) | 0.089 (0.567) |
| Mean I/σ(I) | 6.5 (1.9) | 13.1 (6.2) | 7.8 (2.1) |
| CC1/2 | 0.971 (0.656) | 0.996 (0.978) | 0.997 (0.858) |
| Completeness (%) | 100.0 (100.0) | 100.0 (99.9) | 99.6 (99.7) |
| Multiplicity | 3.4 (3.4) | 3.3 (3.4) | 3.1 (2.9) |
| Refinement details | |||
| no. protein atoms | 6973 | 3617 | 3365 |
| no. DNA atoms | 1760 | ||
| no. solvent atoms | 111 | 57 | 85 |
| R work/Rfree | 0.239/0.264 | 0.207/0.252 | 0.199/0.244 |
| Overall B factors (protein) | 69.19 | 21.6 | 50.1 |
| Overall B factors (DNA) | 90.34 | ||
| Overall B factor (water) | 51.17 | 16.9 | 46.9 |
| Ramachandran plot analysis | |||
| Favoured (%) | 97.00 | 97.40 | 96.40 |
| Allowed (%) | 3.00 | 1.30 | 2.25 |
| Outlier (%) | 0.00 | 1.30 | 1.35 |
| Geometry analysis | |||
| RMSD bonds (Å) | 0.015 | 0.006 | 0.0129 |
| RMSD angles (°) | 1.664 | 1.081 | 1.606 |
B factors are quoted per monomer: A, B, D, E for protein and S–Z for DNA chains.