Table 1 Statistics of data collection, data processing, model refinement and validation
From: Structural insights into the activation and inhibition of CXC chemokine receptor 3
Data and processing | ||||
Magnification | 105,000 | 105,000 | 105,000 | 105,000 |
Voltage (kV) | 300 | 300 | 300 | 300 |
Electron exposure (e−/Å2) | 56.25 | 56.41 | 54.31 | 53.43 |
Defocus range (μm) | −1.2 to −1.8 | −1.2 to −1.8 | −1.2 to −1.8 | −1.5 to −2.0 |
Pixel size (Å) | 0.85 | 0.85 | 0.85 | 0.425 |
Symmetry imposed | C1 | C1 | C1 | C1 |
Initial particle images (no.) | 7,441,020 | 3,880,618 | 3,501,890 | 15,204,748 |
Final particle images (no.) | 96,877 | 389,182 | 162,856 | 509,297 |
Map resolution (Å) | 3.0 | 3.0 | 2.9 | 3.6 |
FSC threshold | 0.143 | 0.143 | 0.143 | 0.143 |
Map resolution range | 2.8–6.0 | 2.8–5.0 | 2.8–6.0 | 3.2–5.0 |
Refinement | ||||
Initial model used (PDB code) | ||||
Model resolution (Å) | 3.1 | 3.1 | 3.1 | 3.7 |
FSC threshold | 0.5 | 0.5 | 0.5 | 0.5 |
Map sharpening B factor (Å2) | 75.18 | 99.22 | 73.85 | 195.4 |
Model composition | ||||
Nonhydrogen atoms | 9,494 | 8,945 | 8,785 | 3,063 |
Protein residues | 1,210 | 1,135 | 1,117 | 393 |
Ligands | 2 | 3 | 3 | 2 |
B factor (Å2) | ||||
Protein | 77.54 | 69.83 | 83.85 | 93.99 |
Ligand | 90.69 | 107.05 | 119.33 | 66.81 |
R.m.s. deviations | ||||
Bond lengths (Å) | 0.007 | 0.007 | 0.007 | 0.005 |
Bond angles (°) | 0.660 | 0.667 | 0.673 | 1.026 |
Validation | ||||
MolProbity score | 1.74 | 1.67 | 1.80 | 1.82 |
Clash score | 8.10 | 6.45 | 8.38 | 7.32 |
Rotamer outliers (%) | 0 | 0 | 0.53 | 0 |
Ramachandran plot | ||||
Favored | 95.72 | 95.53 | 95.00 | 93.78 |
Allowed | 4.28 | 4.47 | 5.00 | 6.22 |
Outliers | 0 | 0 | 0 | 0 |
