TABLE 1.
Crystallographic data collection and refinement statistics
| BF(D598A/F710Y)·DNA(dG)·ddTTP-Mg2+ | BF(D329A/Y714S)·DNA(dG)·dTTP-Mg2+ | BF(D598A/V713P)·DNA(dG)·dCTP-Mg2+ | |
|---|---|---|---|
| Chain terminator | ddGMP incorporation | Synthetic preterminated oligonucleotide | Synthetic preterminated oligonucleotide |
| Data collection | |||
| Space group | P 212121 | P 212121 | P 212121 |
| Cell dimensions a, b, c (Å) | 93.2, 108.7, 152.2 | 90.2, 93.7, 105.5 | 93.3, 108.8, 152.1 |
| No. complexes in asymmetric unit | 2 | 1 | 2 |
| Resolution (Å)a | 42.9-1.81 (1.91-1.81) | 46.0-1.74 (1.85-1.74) | 47.0-1.70 (1.74-1.70) |
| Rsym (%)a | 5.8 (51.0) | 8.4 (40.9) | 6.0 (56.1) |
| I/σIa | 15.5 (3.0) | 10.7 (2.9) | 14.4 (2.5) |
| Completeness, %a | 98.9 (98.2) | 90.6 (77.9) | 99.8 (99.8) |
| Redundancya | 5.0 (5.0) | 5.0 (4.5) | 3.9 (3.9) |
| Refinement | |||
| Resolution (Å) | 42.8-1.81 | 46.0-1.75 | 47.0-1.70 |
| No. reflections | 133,362 | 79,376 | 162,156 |
| Rwork/Rfreeb | 21.0/24.6 | 20.1/24.1 | 21.0/24.7 |
| No. atoms | |||
| Protein | 9,376 | 4,685 | 9,299 |
| DNA | 848 | 387 | 848 |
| Ligands and ions | 119 | 58 | 162 |
| Water | 869 | 724 | 996 |
| B-factor (Å2) | |||
| Protein | 29.2 | 23.5 | 22.5 |
| DNA | 32.1 | 26.2 | 27.6 |
| Ligands and ions | 32.9 | 23.6 | 27.2 |
| Water | 35.9 | 36.6 | 30.2 |
| r.m.s.d. | |||
| Bond lengths (Å) | 0.012 | 0.008 | 0.010 |
| Bond angles (°) | 1.43 | 1.18 | 1.30 |
| PDB code | 3HP6 | 3HPO | 3HT3 |
a The highest resolution shell is shown in parentheses.
b Test setup to 1.98 Å resolution was inherited from PDB code 2HVI (15). 5% of reflections from 1.98-1.70 Å were randomly selected to complete the set.