Table 1.
Data collection and refinement statistics
| Complex | T. cruzi I105F CYP51-Obtusifoliol |
|---|---|
| Data collection | |
| Wavelength (Å) | 1.12713 |
| Detector used | EIGER X 9 m |
| Exposure time | 0.4 s |
| Space group | P 31 1 2 |
| Cell dimensions | |
| a, b, c (Å) | 154.31, 154.31, 178.876 |
| α, β, γ (°) | 90.00, 90.00, 120.00 |
| Molecules per asymmetric unit | 4 |
| Number of reflections | 38,484 |
| Resolution (outer shell) (Å) | 133.64–3.18 (3.27–3.18) |
| Rmerge (outer shell) | 0.061 (1.357) |
| I/σ (outer shell) | 14.6 (1.0) |
| Completeness (outer shell) (%) | 99.3 (99.6) |
| Redundancy (outer shell) | 6.2 (6.4) |
| Refinement | |
| Rwork | 0.260 |
| Rfree | 0.282 |
| RMSDs from ideal geometry | |
| Bond lengths (Å) | 0.0016 |
| Bond angles (°) | 0.846 |
| Ramachandran plot | |
| Residues in favorable/allowed regions (%) | 97/100 |
| Outliers (%) | 0 |
| Number of atoms (mean B-factor,Å2) | 14,610 (156.44) |
| Number of residues per molecule | A/B/C/D |
| Protein (mean B-factor, Å2) | 447 (137.8)/447 (161.4)/447 (170.2)/447 (166.9) |
| Heme (mean B-factor, Å2) | 1 (91.0)/1 (94.9)/1 (118.0) /1 (113) |
| Substrate (mean B-factor, Å2) | 1 (100.5)/1 (123.3)/1 (136.8) /0 (—) |
| PDB code | 6FMO |