Table 1. Data collection and refinement statistics.
| SeMet proteinOne manganese | DPBA-boundTwo manganese | Open loopOne manganese | |
| Space Group | P6122 | P6122 | P6122 |
| Cell dimensions (Å) | a = b = 124.53c = 295.20α = β = 90° γ = 120° | a = b = 124.61c = 294.74α = β = 90° γ = 120° | a = b = 124.20c = 294.32α = β = 90° γ = 120° |
| Resolution range (last shell) (Å) | 50−2.1 (2.18−2.10) | 50−2.20 (2.28−2.20) | 50−2.2 (2.3−2.2) |
| Beamline | ESRF ID29 | ESRF ID29 | ESRF ID29 |
| Wavelength (Å) | 0.9790 | 0.9763 | 0.9537 |
| Detector | ADSC Quantum Q315r | ADSC Quantum Q315r | ADSC Quantum Q315r |
| Completeness (last shell) (%) | 100 (100) | 100 (100) | 95.4 (95.7) |
| R-sym (last shell) | 9.4 (68.1) | 8.4 (59.2) | 8.0 (59.4) |
| I/σI (last shell) | 13.46 (2.52) | 23.4 (5.1) | 23.5 (4.2) |
| No. of reflections used (free reflections) | 76324 (3174) | 66523 (2787) | 62367 (3290) |
| R-factor (last shell) | - | 0.188 (0.232) | 0.192 (0.262) |
| R-free (last shell) | - | 0.221 (0.285) | 0.224 (0.297) |
| Total atoms in structure | - | 6736 | 6681 |
| Protein atoms | - | 6227 | 6212 |
| Ligand atoms | - | 8xMn++, 4xDPDA (56) | 4 Mn++ |
| Water molecules | - | 445 | 465 |
| Average B-value (Å2) | - | 26.1 | 25.8 |
| Ramachandran plot favoured regions | - | 98.7 | 98.9 |
| Ramachandran plot allowed regions | - | 100 | 99.9 |
| Bond distance deviations from ideal (Å) | - | 0.018 | 0.018 |
| Angles deviations from ideal (°) | - | 1.56 | 1.55 |