TABLE 1.
Data collection and refinement statistics
| Protein Data Bank code | GG gapped binary | GG·dCTP Mg2+ ternary | Pt-GG·dCTP Mg2+ ternary | Pt-GG·dCTP Mn2+ ternary |
|---|---|---|---|---|
| 4TUP | 4TUQ | 4TUR | 4TUS | |
| Data collection | ||||
| Space group | P21 | P21 | P21 | P21 |
| Cell constants | ||||
| a (Å) | 54.354 | 50.820 | 54.785 | 54.878 |
| b (Å) | 79.257 | 80.542 | 79.335 | 78.417 |
| c (Å) | 54.927 | 55.535 | 54.786 | 54.803 |
| α (°) | 90.00 | 90.00 | 90.00 | 90.00 |
| β (°) | 105.42 | 107.69 | 107.81 | 112.80 |
| γ (°) | 90.00 | 90.00 | 90.00 | 90.00 |
| Resolution (Å)a | 20-1.80 (1.83-1.80) | 20-2.37 (2.41-2.37) | 20-2.17 (2.21-2.17) | 20-2.42 (2.42-2.46) |
| Rmergeb (%) | 0.068 (0.347) | 0.105 (0.485) | 0.095 (0.476) | 0.101 (0.544) |
| I/σ | 26.4 (2.89) | 15.7 (2.30) | 22.8 (2.18) | 17.7 (1.96) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (99.8) | 99.9 (99.1) |
| Redundancy | 4.7 (4.1) | 4.4 (4.2) | 5.4 (4.3) | 4.6 (4.0) |
| Refinement | ||||
| Rworkc/Rfreed (%) | 20.5/23.6 | 20.1/25.9 | 20.2/25.6 | 20.0/24.3 |
| Unique reflections | 41,437 | 17,394 | 23,644 | 16,369 |
| Mean B factor (Å2) | ||||
| Protein | 24.29 | 29.41 | 39.48 | 42.65 |
| Ligand | 25.35 | 36.79 | 36.33 | 44.28 |
| Solvent | 27.48 | 31.66 | 37.64 | 40.01 |
| Ramachandran plot | ||||
| Most favored (%) | 97.2 | 98.1 | 95.7 | 96.9 |
| Add.e allowed (%) | 2.8 | 1.9 | 4.3 | 3.1 |
| r.m.s.d. | ||||
| Bond lengths (Å) | 0.004 | 0.004 | 0.004 | 0.004 |
| Bond angles (°) | 0.822 | 1.044 | 1.130 | 1.120 |
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.
e Additionally.