TABLE 1.
Data collection and refinement statistics
| Parametera | Values(s) for A. fumigatus CYP51B- VT-1598 |
|---|---|
| Data collection statistics | |
| Wavelength (Å) | 0.97856 |
| Space group | P3121 |
| Unit cell dimensions | |
| a, b, c (Å) | 109.86, 109.86, 84.838 |
| α, β, γ (°) | 90.00, 90.00, 120.00 |
| No. of molecules per asymmetric unit | 1 |
| No. of reflections | 12,238 |
| Resolution (outer shell) (Å) | 95.15–2.99 (3.07–2.99)b |
| Rmerge (outer shell) | 0.033 (0.648)b |
| I/σ (outer shell) | 26.1 (1.9)b |
| Completeness (outer shell) (%) | 99.4 (100.0)b |
| Redundancy (outer shell) | 5.4 (5.6)b |
| Refinement statistics | |
| Rwork | 0.258 |
| Rfree | 0.280 |
| RMSD from ideal geometry | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 0.754 |
| Ramachandran plot (%) | |
| Residues in favorable/allowed regions | 95.7/99.8 |
| Outliers | 0.2 |
| No. of atoms (mean B-factor [Å2]) | 3,838 (153.7) |
| No. of residues per molecule (mean B-factor [Å2]) | |
| Protein | 470 (155.6) |
| Heme | 1 (139.6) |
| Ligand | VT2 1 (140.8) |
| PDB accession no. | 5FRB |
a
I, intensity of the a reflection; RMSD, root mean square deviation.
b
The values in parentheses represent the highest-resolution shell.