Table 1.
Crystallographic Data and Refinement Statistics
| Apo NS3 | NS3-rU8Br4 | NS3-rU8/ ADP•BeF3 |
NS3-rU8Br4/ ADP•BeF3 |
|
|---|---|---|---|---|
| Data | ||||
| Space group | P212121 | P212121 | P212121 | P212121 |
| Cell parameters (Å) | 91.3, 112.0, 139.9 | 91.7, 110.2, 142.9 | 89.8, 110.4, 144.4 | 91.0, 110.8, 142.0 |
| Resolution range (Å) | 50.0 – 1.95 | 50.0 – 2.0 | 50.0 – 2.05 | 50.0 – 2.3 |
| Total reflections | 615,872 | 549,461 | 458,798 | 304,871 |
| Unique Reflections | 102,574 | 97,089 | 90,501 | 64,105 |
| Completenessa (%) | 98 (95) | 99 (94) | 99 (99) | 99 (99) |
| Rsym b (%) | 6.7 (48.6) | 4.8 (46.4) | 6.5 (42.7) | 4.8 (39.2) |
| <I>/<s(I)> | 21.8 (2.6) | 29.3 (3.1) | 22.6 (3.0) | 29.6 (4.3) |
| Model | ||||
| Molecules in asymmetric unit | 2 | 2 | 2 | 2 |
| Number of water molecules | 991 | 824 | 846 | 305 |
| Other ligands | 4 SO4 2− | 2 SO4 2−, 1 RNA | 2 Mg2+ 2 ADP•BeF3 | 1 RNA, 1 Mg2+ 1 ADP•BeF3 |
| Resolution used for refinement (Å) | 50.0 – 1.95 | 50.0 – 2.0 | 50.0 – 2.05 | 50.0 – 2.3 |
| Sigma cutoff (F/s(F)) | 0.0 | 0.0 | 0.0 | 0.0 |
| R-factor | 18.4% | 20.0% | 19.1% | 21.6% |
| R-free | 22.5% | 23.2% | 23.3% | 26.3% |
| RMS deviations from ideal geometry: | ||||
| Bonds (Å) | 0.007 | 0.008 | 0.007 | 0.008 |
| Angles (°) | 1.04 | 1.08 | 1.14 | 1.15 |
a
The numbers in parentheses are values for the highest resolution shell.
b
Rsym = ∑hkl∑i | Ihkl,I - <Ihkl>| / ∑hkl∑<Ihkl>