TABLE 2.
Data collection and refinement statistics
| Parameter | Valuea
for: |
|||
|---|---|---|---|---|
| Pt2+ derivative | BagAB-ADP | BagAB-ATPγS | BagAB–AMP-PNP | |
| Data collection statistics | ||||
| Wavelength (Å) | 1.05969 | 1.07822 | 1.07822 | 1.05969 |
| Space group | P3221 | P3221 | P3221 | P3221 |
| Cell dimensions (Å) | a = b = 121.47, c = 119.50, α = β = 90°, γ = 120° | a = b = 121.34, c = 120.97, α = β = 90°, γ = 120° | a = b = 121.63, c = 120.06, α = β = 90°, γ = 120° | a = b = 121.13, c = 120.54, α = β = 90°, γ = 120° |
| Resolution range (Å) | 105.19–3.43 | 52.42–2.30 | 48.23–2.50 | 28.28–3.10 |
| Rmerge (%) | 18.6 (62.5) | 6.8 (78.0) | 12.4 (80.2) | 24.3 (95.8) |
| I/σI | 13.4 (5.7) | 13.5 (2.2) | 18.6 (4.4) | 8.2 (3.0) |
| Completeness (%) | 99.9 (100) | 99.4 (100) | 97.0 (100) | 99.5 (100) |
| Unique reflections | 14,042 (2,026) | 45,825 (4,586) | 34,865 (3,552) | 18,830 (1,845) |
| Multiplicity | 19.6 (19.3) | 5.7 (5.9) | 20.4 (21) | 6.7 (6.9) |
| Refinement statistics | ||||
| Rwork/Rfree | 0.198/0.226 | 0.191/0.225 | 0.219/0.248 | |
| Non-H atoms | 5,459 | 5,421 | 5,176 | |
| Protein | 5,146 | 5,154 | 5,144 | |
| Ligand | 63 | 60 | 32 | |
| Average B-factors (Å2) | 63.33 | 54.02 | 25.84 | |
| Macromolecules | 63.29 | 54.30 | 25.87 | |
| Ligands | 51.06 | 31.32 | 20.31 | |
| Root mean square deviations | ||||
| Bond length (Å) | 0.014 | 0.013 | 0.012 | |
| Bond angle (°) | 1.77 | 1.75 | 1.39 | |
| Ramachandran statistics (%) | ||||
| Favored | 98.22 | 98.22 | 98.07 | |
| Allowed | 1.78 | 1.78 | 1.93 | |
| Outlier (%) | 0.00 | 0.00 | 0.00 | |
| Molprobity score | 1.31 | 1.21 | 1.63 | |
| Clashscore | 5.70 | 4.27 | 13.08 | |
a
Values in parentheses are for the highest-resolution shell.