Table 1.
X-ray diffraction data collection and structure refinement statistics
| EC form—PDB | Native—6KWQ | ddCTP—6KWR |
|---|---|---|
| Data collection 1 | ||
| Space group | C2 | C2 |
| Cell dimensions | ||
| a, b, c (Å) | 124.3, 75.5, 74.0 | 130.0, 76.5, 68.1 |
| α, β, γ (°) | 90, 91.5, 90 | 90, 94.9, 90 |
| Resolution (Å)2 | 47.0–1.76 (1.82–1.76) | 38.2–2.50 (2.59–2.50) |
| Rmerge | 0.077 (0.43) | 0.075 (0.46) |
| Rmeas | 0.090 (0.50) | 0.092 (0.57) |
| I/σI | 7.8 (2.0) | 7.6 (1.6) |
| Completeness (%) | 99.8 (99.9) | 98.9 (99.6) |
| Redundancy | 3.8 (3.7) | 2.9 (2.9) |
| Refinement | ||
| Resolution (Å) | 1.76 | 2.50 |
| No. reflections | 67,730 | 22,873 |
| R work/Rfree3 (%) | 18.1/21.4 | 21.6/25.7 |
| No. atoms | ||
| Protein/RNA | 3,695/906 | 3,600/755 |
| Ligand / Ion / Water | 13/6/648 | 27/2/105 |
| B-factors (Å2) | ||
| Protein | 27.7 | 60.5 |
| Ligand / Ion / Water | 38.7/28.5/37.2 | 68.5/74.9/58.4 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | 0.008 |
| Bond angles (°) | 0.83 | 1.05 |
| Ramachandran stat.4 | 95.3/4.4/0.0/0.2 | 92.2/7.6/0.0/0.3 |
1One crystal was used for data collection for each structure.
2Values in parentheses are for highest-resolution shell.
35% of data are taken for the Rfree set.
4Values are in percentage and are for most favored, additionally allowed, generously allowed, and disallowed regions in Ramachandran plots, respectively.