Table 4. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
| Protein | PXRLBD-Thb-SRC-1 | PXRLBD | PXRLBD | PXRLBD |
|---|---|---|---|---|
| Ligand | SR12813 | SR12813 | JMV6995 | JMV7035 |
| PDB code | 9fzi | 9fzj | 9fzh | 9fzg |
| Diffraction source | ID30A-3, ESRF | ID30A-1, ESRF | ID30A-1, ESRF | ID29, ESRF |
| Wavelength (Å) | 0.9677 | 0.9660 | 0.9660 | 0.9793 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Detector | EIGER 4M | PILATUS3 2M | PILATUS3 2M | PILATUS 6M-F |
| Distance to detector (mm) | 181.09 | 234.93 | 236.32 | 356.64 |
| Total rotation range (°) | 180 | 180 | 113 | 125 |
| Rotation per image (°) | 0.15 | 0.20 | 0.10 | 0.10 |
| Exposure time per image (s) | 0.005 | 0.100 | 0.116 | 0.037 |
| Space group | P212121 | P43212 | P43212 | P43212 |
| a, b, c (Å) | 85.42, 89.03, 106.66 | 91.52, 91.52, 85.70 | 90.77, 90.77, 87.33 | 91.04, 91.04, 86.60 |
| 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 |
| Mosaicity (°) | 0.20 | 0.07 | 0.35 | 0.14 |
| Resolution (Å) | 44.51–2.70 (2.77–2.70) | 40.37–1.60 (1.64–1.60) | 40.27–2.50 (2.56–2.50) | 40.71–2.00 (2.05–2.00) |
| Total No. of reflections | 156162 (12160) | 541498 (15290) | 114522 (9478) | 223611 (16036) |
| No. of unique reflections | 22826 (1689) | 48371 (3369) | 15251 (1110) | 25135 (1814) |
| Completeness (%) | 99.3 (99.8) | 99.6 (95.7) | 96.4 (100.0) | 99.8 (99.9) |
| Multiplicity | 6.8 (7.2) | 11.2 (4.5) | 7.3 (8.4) | 8.9 (8.8) |
| Mean I/σ(I) | 11.98 (2.70) | 32.9 (2.9) | 27.1 (4.9) | 28.9 (4.6) |
| R meas | 0.103 (0.581) | 0.036 (0.498) | 0.051 (0.303) | 0.046 (0.534) |
| CC1/2 (%) | 99.8 (85.1) | 100.0 (83.5) | 99.9 (97.0) | 100.0 (92.7) |
| Wilson B factor (Å2) | 56 | 25 | 43 | 33 |