Table 2. Data Collection and Refinement Statistics.
| PDB code | gapped binary (4MF2) | O6MeG·C Mg2+ ternary (4MFC) | O6MeG·T Mg2+ ternary (4MFF) | O6MeG·C Mn2+ ternary (4NY8) | O6MeG·T Mn2+ ternary (4NXZ) |
|---|---|---|---|---|---|
| Data Collection | |||||
| space group | P21 | P21 | P21 | P21 | P21 |
| Cell Constants | |||||
| a (Å) | 54.438 | 54.596 | 54.546 | 54.625 | 50.803 |
| b (Å) | 79.265 | 79.648 | 78.839 | 79.288 | 79.842 |
| c (Å) | 54.789 | 54.856 | 54.751 | 54.838 | 55.442 |
| α (deg) | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 |
| β (deg) | 105.66 | 105.86 | 105.95 | 105.97 | 107.05 |
| γ (deg) | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 |
| resolution (Å)a | 20–2.40 (2.44–2.40) | 20–2.14 (2.18–2.14) | 20–2.56 (2.60–2.56) | 20–2.25 (2.29–2.25) | 20–2.56 (2.60–2.56) |
| ⟨I/σ⟩ | 14.8 (2.27) | 20.2 (3.38) | 11.0 (2.39) | 24.8 (4.60) | 14.9 (1.80) |
| completeness (%) | 93.8 (95.7) | 100 (100) | 99.1 (96.8) | 99.4 (96.4) | 95.0 (93.7) |
| Rmergeb (%) | 8.1 (32.2) | 9.2 (31.3) | 13.0 (47.3) | 8.0 (30.8) | 13.6 (59.4) |
| redundancy | 3.3 (3.1) | 4.5 (4.4) | 4.5 (4.1) | 5.6 (4.9) | 4.6 (3.9) |
| Refinement | |||||
| Rworkc/Rfreed (%) | 19.8/27.9 | 21.3/27.4 | 22.2/29.4 | 21.1/26.7 | 19.3/25.5 |
| unique reflections | 16418 | 25023 | 14381 | 21347 | 12667 |
| Mean B Factor (Å2) | |||||
| protein | 33.1 | 29.3 | 20.7 | 28.2 | 29.2 |
| ligand | 31.5 | 28.6 | 18.4 | 35.2 | 27.5 |
| solvent | 26.5 | 27.7 | 14.8 | 24.5 | 26.8 |
| Ramachandran Plot | |||||
| most favored (%) | 95.9 | 94.9 | 94.7 | 97.8 | 97.5 |
| add. allowed (%) | 3.8 | 4.5 | 4.3 | 2.2 | 2.5 |
| RMSD | |||||
| bond lengths (Å) | 0.011 | 0.015 | 0.011 | 0.004 | 0.004 |
| bond angles (deg) | 1.620 | 1.964 | 1.617 | 1.134 | 1.097 |
a
Values in parentheses are for the highest resolution shell.
b
Rmerge = ∑|I – ⟨I⟩|/ ∑+I where +I is the integrated intensity.
c
Rwork = ∑|F(obs) – F(calc)|/∑F(obs).
d
Rfree = ∑|F(obs) – F(calc)|/∑F(obs), calculated using 5% of the data.