Table 2.
X-ray data collection, refinement, and validation statistics
| Statistic | CYP8B1/(S)-tioconazole |
|---|---|
| Data collection | |
| Space group | P 21 21 21 |
| Cell dimensions | |
| a, b, c (Å) | 58.28, 89.07, 107.85 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution (Å)a | 41.24–2.60 (2.64–2.60) |
| Redundancya | 5.9 (5.5) |
| Rpima | 0.053 (0.475) |
| Mn(I/sd)a | 15.8 (1.3) |
| CC ½a | 0.925 (0.585) |
| Completenessa (%) | 98.9 (98.9) |
| Total Reflectionsa | 104,655 |
| Unique Reflectionsa | 17,925 |
| Refinement | |
| Resolution (Å) | 41.24–2.60 |
| No. reflections | 397,249 |
| Rwork/Rfree | 0.21/0.27 |
| Molecules per asymmetric unit | 1 |
| Number of non-hydrogen atoms/B factor | |
| Protein | 7429/53.6 |
| Ligand | 36/82 |
| Glycerol | 14/70 |
| Heme | 73/51 |
| Water | 17/51 |
| RMS deviations | |
| Bond lengths (Å) | 0.005 |
| Bond angles (º) | 0.744 |
| Coordinate error (Maximum-likelihood) (Å) | 0.38 |
| Ramachandran plot: preferred/allowed/outliers (%) | 97.55/2.23/0.22 |
a
Highest resolution shell is shown in parenthesis.