TABLE 1

Data collection and refinement statistics

ParameteraValues(s) for A. fumigatus CYP51B- VT-1598
Data collection statistics
    Wavelength (Å)0.97856
    Space groupP3121
    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 unit1
    No. of reflections12,238
    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
    Rwork0.258
    Rfree0.280
    RMSD from ideal geometry
        Bond lengths (Å)0.005
        Bond angles (°)0.754
    Ramachandran plot (%)
        Residues in favorable/allowed regions95.7/99.8
        Outliers0.2
    No. of atoms (mean B-factor [Å2])3,838 (153.7)
    No. of residues per molecule (mean B-factor [Å2])
        Protein470 (155.6)
        Heme1 (139.6)
        LigandVT2 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.