Table 1.
Data collection and refinement statistics
| Data set | Acb2–2’,3’-cGAMP | Acb2–3’,2’-cGAMP | Acb2-cA3 | Acb2-cAAG | Acb2–3’,3’-cGAMP-cA3 |
|---|---|---|---|---|---|
|
| |||||
| PDB code | 8J8O | 8IXZ | 8IY0 | 8IY1 | 8IY2 |
| Data collection | |||||
|
| |||||
| Space group | P321 | P321 | P321 | P321 | P321 |
| Cell dimensions | |||||
| a, b, c (Å) | 106.0 106.0 101.6 | 104.0 104.0 101.1 | 103.9 103.9 101.9 | 103.6 103.6 101.4 | 103.4 103.4 101.5 |
| α, β, γ (°) | 90 90 120 | 90 90 120 | 90 90 120 | 90 90 120 | 90 90 120 |
| Resolution (Å) | 50–2.24 (2.28–2.24) |
50–2.32 (2.36–2.32) |
50–2.26 (2.30–2.26) |
50–2.10 (2.14–2.10) |
50–2.76 (2.81–2.76) |
| Unique reflections | 31815 (1484) | 27614 (1352) | 29547 (1474) | 36272 (1648) | 16565 (824) |
| Completeness (%) | 99.5 (94.3) | 100.0 (100.0) | 98.7 (99.1) | 98.1 (92.8) | 99.7 (100.0) |
| Rmeas (%) | 10.6 (96.7) | 8.4 (60.8) | 12.3 (103.7) | 9.9 (87.9) | 13.3 (101.2) |
| Redundancy | 4.8 (3.9) | 17.6 (13.1) | 4.8 (4.8) | 17.6 (13.6) | 9.8 (8.9) |
| I/σ(I) | 18.2 (1.4) | 50.0 (4.8) | 18.3 (2.2) | 47.9 (4.1) | 20.8 (2.5) |
| Statistics for Refinement | |||||
|
| |||||
| Rwork (%) | 23.8 (32.4) | 23.0 (27.3) | 21.5 (25.2) | 22.1 (24.6) | 24.0 (34.8) |
| Rfree (%) | 27.3 (34.6) | 27.4 (32.6) | 25.8 (35.0) | 24.9 (28.8) | 28.9 (40.1) |
| No. atoms | 4915 | 4741 | 5019 | 5072 | 5051 |
| Protein | 4416 | 4396 | 4440 | 4440 | 4396 |
| Ligand/ion | 270 | 270 | 396 | 402 | 628 |
| Solvent | 229 | 75 | 183 | 230 | 27 |
| B factors | 51.90 | 55.65 | 48.17 | 45.56 | 57.43 |
| Protein | 52.14 | 56.07 | 49.77 | 47.10 | 58.87 |
| Ligand/ion | 50.60 | 51.32 | 33.26 | 31.55 | 47.68 |
| Solvent | 47.16 | 47.03 | 41.65 | 40.42 | 49.83 |
| R.m.s.d. | |||||
| Bond angles (°) | 1.49 | 2.49 | 2.37 | 2.90 | 2.42 |
| Bond length (Å) | 0.013 | 0.016 | 0.014 | 0.029 | 0.016 |
| Ramachandran Plot (%) | |||||
| Favored region | 99.07 | 96.26 | 97.59 | 96.67 | 97.01 |
| Allowed region | 0.93 | 3.74 | 2.41 | 3.33 | 2.99 |
| Outliers | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |