TABLE 1.
Data collection and refinement statistics
| 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 |
a
I, intensity of a reflection; RMSD, root mean square deviation.
b
The PDB code for the VT-1161 compound is VT1.
c
Values in parentheses are for the highest-resolution shell.
d
Values in parentheses are the mean B factor (in angstroms).