Table 1.
Data collection and refinement statistics.
| Acb2 | Acb2-3’,3’-cGAMP | Acb2-c-di-AMP | |
|---|---|---|---|
| PDB code | 8H2X | 8H2J | 8H39 |
| Data collection | |||
| Space group | P321 | P321 | P321 |
| Cell dimensions | |||
| a, b, c (Å) | 101.9, 101.9, 101.7 | 103.5, 103.5, 101.6 | 104.1, 104.1, 102.0 |
| (°) | 90.00, 90.00, 120.00 | 90.00, 90.00, 120.00 | 90.00, 90.00, 120.00 |
| Resolution (Å) | 50–2.69 (2.79–2.69)b | 12.87–2.40 (2.49–2.40) | 67.58–2.01 (2.11–2.01) |
| Rsym or Rmerge (%) | 16.9 (66.6) | 8.3 (41.6) | 9.2 (122.8) |
| I/σ(I) | 16.6 (3.0) | 31.8 (5.7) | 21.0 (2.8) |
| Completeness (%) | 99.9 (100.0) | 99.2 (100.0) | 100.0 (100.0) |
| Redundancy | 14.1 (10.2) | 22.3 (21.9) | 20.0 (20.4) |
| Refinement | |||
| Resolution (Å) | 33.37–2.69 (2.79–2.69) | 12.87–2.40 (2.49–2.40) | 67.58–2.01 (2.08–2.01) |
| Unique reflection | 17084 (1624) | 24843 (2448) | 43247 (6272) |
| Rwork / Rfreea | 0.250/0.269 | 0.244/0.279 | 0.209/0.233 |
| No. atoms | 4449 | 4704 | 4859 |
| Protein | 4302 | 4396 | 4365 |
| Ligand/ion | 62 | 180 | 208 |
| Water | 85 | 128 | 286 |
| B factors | 52.64 | 50.22 | 44.81 |
| Protein | 53.23 | 50.70 | 45.12 |
| Ligand/ion | 38.93 | 44.72 | 38.41 |
| Water | 32.44 | 41.57 | 44.80 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.010 | 0.005 | 0.004 |
| Bond angles (°) | 1.58 | 1.00 | 0.60 |
| Ramachandran plot (%) | |||
| Favored | 97.90 | 97.01 | 98.31 |
| Allowed | 2.10 | 2.99 | 1.69 |
| Outliers | 0.00 | 0.00 | 0.00 |
a
For each structure one crystal was used.
b
Values in parentheses are for highest-resolution shell.