TABLE 3.
Crystallographic data and refinement statistics
| PstA apo | PstA + c-di-AMP | |
|---|---|---|
| Beamline | PROXIMA1 | PROXIMA2 |
| Space group | P321 | I121 |
| Cell parameters | ||
| a, b, c (Å), | 56.75, 56.75, 66.17, | 64.21, 65.65, 85.16 |
| α, β, γ (o) | 90.00, 90.00, 120.00 | 90.00, 95.98, 90.00 |
| Wavelength (Å) | 1.82 | 0.98 |
| Resolution (Å) | 49.12-3.00 (3.16-3.00) | 42.35-2.00 (2.05-2.00) |
| Rmerge | 0.109 (0.556) | 0.083 (0.446) |
| Rpim (all I+ and I−) | 0.018 (0.090) | 0.057 (0.293) |
| 〈I〉/S.D. 〈I〉 | 27.2 (7.9) | 9.6 (2.9) |
| Completeness (%) | 100.0 (100.0) | 99.2 (99.8) |
| Redundancy | 38.2 (38.7) | 3.5 (3.5) |
| Wilson B factor (Å2) | 82.7 | 22.1 |
| No. of reflections | 102,187 (14500) | 82,553 (6093) |
| No. of unique | 2672 (375) | 23,649 (1739) |
| CC (1/2) | 0.999 (0.987) | 0.996 (0.862) |
| Rfactor | 0.246 (0.385) | 0.188 (0.243) |
| Rfree | 0.293 (0.485) | 0.232 (0.261) |
| No. of atoms | 605 | 2780 |
| Protein | 605 | 2474 |
| Waters | 174 | |
| c-di-AMP | 132 | |
| Average B-factors (Å2) | ||
| Protein | 47.1 | 23.6 |
| Water | 32.2 | |
| c-di-AMP | 16.6 | |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.011 | 0.014 |
| Bond angles (°) | 1.28 | 1.82 |
| Ramachandran most favored ( %) | 97 | 100 |
| Ramachandran allowed | 3 | 0 |
| PDB code | 4D3G | 4D3H |