Table 1.
Data collection and refinement statistics
| Complex | D231A/H314A human CYP51, lanosterol |
|---|---|
| Data collection | |
| Space group | C2221 |
| Cell dimensions | |
| a, b, c (Å) | 91.180, 165.070, 154.030 |
| α, β, γ (°) | 90.00, 90.00, 90.00 |
| Wavelength, Å | 1.12713 |
| Resolution (outer shell), Å | 43.60–2.03 (2.03–1.98) |
| No. of molecules per asymmetric unit | 2 |
| Rmerge (outer shell) | 0.056 (0.934) |
| I/σ (outer shell) | 16.1 (1.1) |
| Completeness (outer shell), % | 89.6 (52.8) |
| Redundancy (outer shell) | 8.6 (5.7) |
| Refinement | |
| No. of reflections | |
| Total | 68,672 |
| Test set | 3792 |
| Rwork/Rfree | 0.191/0.222 |
| RMSD from ideal geometry | |
| Bond lengths, Å | 0.002 |
| Bond angles, ° | 1.27 |
| Ramachandran plot | |
| Residues in favorable/allowed regions, % | 98/100 |
| Outliers, % | 0 |
| Wilson B-factor | 45.1 |
| No. of atoms (mean B-factor, Å2) | 7790 (53.0) |
| No. of residues per molecule | A/B |
| Protein (mean B-factor, Å2) | 446/445 (58/55) |
| Heme (mean B-factor, Å2) | 1/1 (39/38) |
| Lanosterol (mean B-factor, Å2) | 1/1 (41/40) |
| Water (mean B-factor, Å2) | 225/290 (58) |
| PDB code | 6UEZ |