Table 1.
STINGCBD–c-di-GMP complex | STINGCBD–c-di-AMP complex (complete lid) | STINGCBD–c-di-AMP complex (incomplete lid) | STINGCBD–3′,3′-cGAMP complex | STINGCBD–2′,3′-cGAMP complex | |
---|---|---|---|---|---|
Protein Data Bank codes | 6A04 | 6A03 | 6IYF | 6A05 | 6A06 |
Data collection | |||||
Wavelength (Å) | 0.9798 | 0.9798 | 0.9798 | 0.9798 | 0.9798 |
Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 | P 21 21 21 |
Cell dimensions | |||||
a, b, c (Å) | 49.691, 63.949, 101.591 | 50.517, 80.459, 101.564 | 49.785, 65.896, 100.571 | 49.405, 64.741, 100.953 | 49.628, 63.311, 101.036 |
α, β, γ | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
Resolution (Å) | 50.00–1.90 (1.97–1.90)a | 50.00–2.60 (2.69–2.60) | 50.00–1.76 (1.79–1.76) | 50.00–2.20 (2.28–2.20) | 50.00–1.80 (1.86–1.80) |
Rmerge(%) | 7.8 (41.3) | 13.7 (54.3) | 8.0 (71.1) | 8.7 (50.7) | 5.5 (44.9) |
〈I/σ(I)〉 | 42.20 (6.28) | 19.85 (3.87) | 21.37 (1.28) | 30.52 (4.59) | 47.45 (5.42) |
Completeness (%) | 97.9 (100.0) | 100.0 (100.0) | 99.1 (84.1) | 100.0 (100.0) | 99.2 (99.0) |
Redundancy | 6.6 (6.9) | 7.1 (7.3) | 7.1 (6.1) | 6.9 (6.9) | 7.0 (7.0) |
Refinement | |||||
No. of reflections | 25,597 | 13,319 | 33,277 | 16,950 | 30,287 |
Rwork/Rfree (%) | 20.21/24.96 | 20.00/25.72 | 19.36/24.21 | 22.15/27.35 | 17.53/21.99 |
No. of atoms | |||||
Protein | 2910 | 2841 | 2795 | 2921 | 2929 |
Ligand | 46 | 44 | 44 | 45 | 45 |
Water | 151 | 76 | 136 | 37 | 214 |
B-factors (Å2) | |||||
Protein | 39.24 | 34.74 | 31.60 | 47.39 | 31.20 |
Ligand | 33.53 | 28.79 | 30.05 | 41.84 | 22.92 |
Water | 38.47 | 32.04 | 34.75 | 35.63 | 34.59 |
Root mean square deviation | |||||
Bond lengths (Å) | 0.007 | 0.003 | 0.011 | 0.008 | 0.006 |
Bond angles (°) | 0.888 | 0.700 | 1.255 | 1.252 | 0.857 |
Ramachandran plot | |||||
Favored (%) | 96.97 | 94.99 | 97.46 | 94.6 | 96.69 |
Allowed (%) | 3.03 | 4.72 | 2.54 | 5.4 | 3.31 |
Disallowed (%) | 0 | 0.29 | 0 | 0 | 0 |
a Values in parentheses are for highest-resolution shell.