Table 1 Crystallographic data and refinement statistics.
Structure | PA3825EAL Apo | PA3825EAL Ca-c-di-GMP | PA3825EAL Mg-c-di-GMP | PA3825EAL Mn-pGpG | MucREAL-Mg-c-di-GMP |
|---|---|---|---|---|---|
Data Collection | |||||
Space Group | P43212 | C2 | P43212 | P43212 | P21 |
Cell Axes (Å) | a = 64.3 | a = 112.2 | a = 64.6 | a = 64.8 | a = 46.4 |
b = 64.3 | b = 59.4 | b = 64.6 | b = 64.8 | b = 116.1 | |
c = 134.0 | c = 92.8 | c = 135.7 | c = 135.8 | c = 52.1 | |
Angles (°) | α = β = γ = 90 | α = γ = 90 | α = β = γ = 90 | α = β = γ = 90 | α = γ = 90 |
β = 115.0 | β = 102.5 | ||||
Beamline | I03 | I04-1 | I02 | I02 | I04 |
Wavelength (Å) | 0.9763 | 0.9200 | 0.9795 | 1.8785 | 0.9795 |
Resolution (Å) | 64.34–1.60 (1.64–1.60) | 51.29–2.44 (2.50–2.44) | 29.16–1.77 (1.81–1.77) | 27.16–2.15 (2.21–2.15) | 45.27–2.27 (2.33–2.27) |
Unique Reflections (#) | 36008 (2598) | 20405 (1494) | 28763 (2072) | 16288 (1689) | 24883 (1831) |
Measured Reflections (#) | 373940 (26770) | 91744 (7123) | 178724 (13790) | 61259 (6341) | 170715 (12632) |
Redundancy | 9.3 (9.2) | 4.5 (4.8) | 6.2 (6.7) | 3.8 (3.8) | 6.9 (6.9) |
Rpim (%) | 3.1 (30.2) | 2.6 (42.2) | 2.2 (26.7) | 7.2 (40.5) | 6.9 (27.6) |
I/σ (I) | 18.0 (3.2) | 17.3 (2.0) | 18.8 (2.6) | 6.6 (2.4) | 11.3 (2.9) |
Completeness (%) | 100.0 (99.5) | 98.1 (98.9) | 99.5 (99.8) | 98.8 (99.2) | 99.9 (99.8) |
Refinement | |||||
Molecules/AU | 1 | 2 | 1 | 1 | 2 |
Rwork/Rfree (%) | 18.3/23.2 | 23.8/28.5 | 19.9/23.2 | 20.2/26.1 | 19.5/23.8 |
Rmsd | |||||
Bond Length (Å) | 0.022 | 0.008 | 0.014 | 0.016 | 0.011 |
Bond Angles (°) | 2.088 | 1.373 | 1.638 | 1.725 | 1.440 |
Average B Factor (Å2) | |||||
Protein | 21.4 | 61.0 | 32.9 | 36.8 | 36.6 |
Nucleotide | - | 44.2 | 31.0 | 38.9 | 27.8 |
Metals | - | 77.3 | 29.9 | 41.3 | 22.0 |
Water | 28.9 | 53.1 | 35.4 | 37.7 | 36.0 |
Ramachandran (%) | |||||
Favoured Regions | 99.3 | 93.8 | 98.3 | 97.6 | 98.0 |
Allowed Regions | 0.7 | 5.2 | 1.7 | 2.4 | 2.0 |
PDB Code | 4Y9M | 5MKG | 5MF5 | 5MFU | 5M1T |
