Table 1.
Data collection and refinement statistics
| Data collection | OM-S1-PPS MgADP.VO4 | APO-MD-PPS MgADP.Pi |
|---|---|---|
| Space group | P212121 | C2221 |
| Cell dimensions | ||
| a, b, c (Å) | 98.3, 122.5, 187.4 | 87.7, 149.8, 154.3 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 50–2.45 (2.54–2.45)* | 50–3.02 (3.21–3.02) |
| R sym | 0.30 (1.73) | 0.28 (0.94) |
| I/σ | 5.41 (0.96) | 8.35 (1.62) |
| CC1/2 (%) | 98.6 (38.3) | 99.6 (60.2) |
| Completeness (%) | 99.3 (95.9) | 98.0 (80.0) |
| Redundancy | 8.6 (8.0) | 13.4 (4.0) |
| Refinement | ||
| Resolution (Å) | 24.22–2.45 | 43.39–3.10 |
| No. of reflections | 710,243 (total), 82,904 (unique) | 19,862 (total), 1585 (unique) |
| R work/R free (%) | 18.12/22.34 | 24.67/31.98 |
| No. of atoms | ||
| Protein | 14,851 | 5,404 |
| Ligand/ion | 295 | 45 |
| Water | 857 | 72 |
| B factors | ||
| Protein | 56.83 | 85.87 |
| Ligand/ion | 65.22 | 56.97 |
| Water | 55.71 | 61.48 |
| r.m.s.d. | ||
| Bond lengths (Å) | 0.010 | 0.010 |
| Bond angles (°) | 1.12 | 1.23 |
| PDB code | 5N69 | 5N6A |
*Values in parentheses are for highest-resolution shell