TABLE 1.
Parametera | Value(s) for T. cruzi CYP51–VT-1161b |
---|---|
Data collection statistics | |
Wavelength (Å) | 0.9786 |
Unit cell dimensions | |
a, b, c (Å) | 63.06, 63.06, 221.75 |
α, β, γ (°) | 90.00, 90.00, 120.00 |
No. of molecules per asymmetric unit | 1 |
Solvent content (%) | 47.8 |
Resolution (outer shell) (Å) | 54.6–2.75 (2.82–2.75)c |
No. of reflections (outer shell) | 14,063 (1,526)c |
Rmerge (outer shell) | 0.065 (0.695)c |
I/σ (outer shell) | 23.1 (2.7)c |
Completeness (outer shell) (%) | 99.8 (100)c |
Redundancy (outer shell) | 8.0 (4.6)c |
Refinement statistics | |
Rwork | 0.259 |
Rfree | 0.270 |
RMSD from ideal geometry | |
Bond length (Å) | 0.002 |
Bond angle (°) | 0.89 |
Ramachandran plot (%) | |
Residues in favorable/allowed regions | 96.4/99.8 |
Outliers | 0.2 |
No. of atoms (mean B factor) (Å) | 3,672 (118.5)d |
No. of residues | |
Protein (mean B factor, Å) | 450 (120.7)d |
Heme (mean B factor, Å) | 1 (76.4)d |
Ligand (mean B factor, Å) | VT1 1 (99.6)d |
PDB accession no. | 5AJR |
I, intensity of a reflection; RMSD, root mean square deviation.
The PDB code for the VT-1161 compound is VT1.
Values in parentheses are for the highest-resolution shell.
Values in parentheses are the mean B factor (in angstroms).