Table 2.
Data collection and refinement statistics.
| PDB code | Asn279Ala dG:dCTP* Mg2+ (4Z6C) | Asn279Ala dG:dTTP* Mg2+ (4Z6D) | Asn279Ala dG:dTTP* Mn2+ (4Z6E) | Asn279Ala O6MeG:dTTP* Mn2+ (4Z6F) |
|---|---|---|---|---|
| Data Collection | ||||
|
| ||||
| Detector | Rigaku RAxis IV++ imaging plate area detector | Rigaku RAxis IV++ imaging plate area detector | Rigaku RAxis IV++ imaging plate area detector | 3 × 3 CCD array (ADSC Q315R) |
|
| ||||
| Wavelength | 1.5418 | 1.5418 | 1.5418 | 0.97648 |
|
| ||||
| Space Group | P21 | P21 | P21 | P21 |
|
| ||||
| Cell constants | ||||
| a (Å) | 48.180 | 54.283 | 50.562 | 50.753 |
| b | 79.274 | 79.382 | 79.567 | 79.558 |
| c | 54.372 | 54.859 | 55.143 | 55.204 |
| α (°) | 90.00 | 90.00 | 90.00 | 90.00 |
| β | 105.96 | 110.18 | 107.64 | 107.70 |
| γ | 90.00 | 90.00 | 90.00 | 90.00 |
| Resolution (Å)a | 20-2.68 (2.73-2.68) | 20-2.51 (2.55-2.51) | 20-2.75 (2.80-2.75) | 20-2.44 (2.48-2.44) |
| Rmerge b (%) | 0.110 (0.380) | 0.138 (0.525) | 0.111 (0.385) | 0.125 (0.478) |
| <I/σ> | 13.3 (2.22) | 12.7 (2.04) | 13.8 (2.46) | 13.3 (2.00) |
| Completeness (%) | 99.8 (98.4) | 99.9 (99.7) | 99.3 (93.9) | 99.6 (96.9) |
| Redundancy | 4.0 (3.4) | 4.4 (4.2) | 4.4 (3.9) | 4.6 (4.1) |
|
| ||||
| Refinement | ||||
| Rwork c/Rfree d (%) | 20.4/27.2 | 19.3/27.1 | 18.1/24.8 | 19.5/24.8 |
| Unique reflections | 11111 | 15005 | 10785 | 15517 |
| Mean B factor (Å2) | ||||
| Protein | 31.4 | 32.0 | 31.1 | 29.6 |
| Ligand | 30.3 | 38.6 | 27.9 | 28.2 |
| Solvent | 32.6 | 29.7 | 30.0 | 29.8 |
| Ramachandran plot | ||||
| Most favored (%) | 96.9 | 97.8 | 96.0 | 97.5 |
| Additional allowed (%) | 3.1 | 2.2 | 4.0 | 2.5 |
| RMSD | ||||
| Bond lengths (Å) | 0.005 | 0.004 | 0.004 | 0.004 |
| Bond angles (°) | 1.178 | 1.063 | 1.034 | 1.065 |
a
Values in parentheses are for the highest resolution shell.
b
Rmerge = Σ|I–<I>|/ΣI where I is the integrated intensity of a given reflection.
c
Rwork = Σ|F(obs)−F(calc)|/ΣF(obs).
d
Rfree = Σ|F(obs)−F(calc)|/ΣF(obs), calculated using 5% of the data.