Table 1 X-ray data and refinement statistics for PKG1 CNB-B and CNB-B-SW-CAT domain constructs.
From: Structural insights into selective small molecule activation of PKG1α
Data collection | 7T4T | 7T4U | 7T4V | 7T4W | 7SSB |
|---|---|---|---|---|---|
Protein | CNB-B-SW-CAT | CNB-B-SW-CAT | CNB-B-SW-CAT | CNB-B-SW-CAT | CNB-B |
Ligand(s) | cGMP, ATP | SMA2 | SMA3 | SMA5 | SMA1 |
Wavelength (Å) | 0.9686 | 0.91587 | 0.9686 | 0.91587 | 0.9792 |
Space group | P 1 21 1 | P 21 21 21 | P 21 21 21 | P 21 21 21 | C 2 2 21 |
Cell dimensions | |||||
a, b, c (Å) | 73.120, 96.750, 81.130 | 93.463, 102.709, 103.843 | 92.232, 103.690, 104.310 | 93.000, 102.621, 104.028 | 56.394, 80.656, 63.222 |
α, β, γ (°) | 90, 93.58, 90 | 90, 90, 90 | 90, 93.58, 90 | 90, 90, 90 | 90, 90, 90 |
Resolution (Å) | 80.974–2.073 (2.07–2.26) | 73.02–2.00 (2.17–2.01) | 73.54–2.29 (2.60–2.29) | 93.00–2.24 (2.58–2.24) | 63.22–1.40 (1.42–1.40) |
Rmerge | 0.061 (0.941) | 0.170 (1.278) | 0.221 (0.941) | 0.0145 (0.447) | 0.160 (0.345) |
I/σI | 11.6 (1.5) | 8.8 (1.5) | 6.5 (1.5) | 8.0 (1.8) | 4.0 (1.5) |
Completeness (%) | 94.0 (67.7) | 93.9 (75.4) | 92.9 (68.4) | 90.6 (52.2) | 97.0 (97.4) |
Redundancy | 3.4 (3.5) | 6.2 (6.2) | 5.8 (4.2) | 5.0 (1.6) | 2.7 (2.0) |
Refinement | |||||
Resolution (Å) | 29.50–2.08 | 39.36–1.99 | 34.16–2.28 | 73.06–2.23 | 28.20–1.40 |
Number of reflections | 46,106 | 45,638 | 22,609 | 28,165 | 27,741 |
Rwork/Rfreea | 0.188/0.221 | 0.214/0.260 | 0.194/0.256 | 0.209/0.268 | 0.210/0.225 |
Number of atoms | |||||
Proteins | 7240 | 7402 | 7423 | 7446 | 966 |
Ligand | 143 | 92 | 94 | 92 | 37 |
Water | 250 | 307 | 107 | 141 | 156 |
B factors | |||||
Overall (Å2) | 45.22 | 34.63 | 38.79 | 30.54 | 8.70 |
Rmsd | |||||
Bond lengths (Å) | 0.010 | 0.010 | 0.010 | 0.010 | 0.010 |
Bond angles (°) | 1.00 | 1.03 | 1.04 | 1.05 | |
