Table 5.
Data collection and refinement statistics
| Protein | T. brucei CYP51 |
|---|---|
| Inhibitor | 14t (Small molecule code 18I) |
| PDB ID | 4BJK |
| Data collection | |
| Space group | C2 |
| Cell dimensions | |
| a, b, c (Å) | 199.3, 114.7, 136.22 |
| α, β, γ (°) | 90.0, 135.5, 90.0 |
| Molecules in AU | 4 |
| Wavelength | 1.11587 |
| Resolution (Å) | 2.67 |
| Rsym or Rmerge (%) | 8.6 (88.8)d |
| I / σI | 7.7 (1.4) |
| Completeness (%) | 99.9 (99.9) |
| Redundancy | 4.1 (4.1) |
| Crystallization | 12% pentaerythritol propoxylate (5/4 PO/OH) |
| conditions | 50 mM HEPES, pH 7.5 |
| 50 mM KCl | |
| 10% Jeffamine 600 | |
| Refinement | |
| No. reflections | 60761 |
| Rwork / Rfree (%) | 19.4/27.4 |
| No. atoms | |
| Protein | 14083 |
| Heme | 172 |
| Ligand | 100 |
| Solvent | 136 |
| Mean B value | 66.1 |
| B-factors | |
| Protein | 67.1 |
| Heme | 54.8 |
| Ligand | 84.9 |
| Solvent | 54.8 |
| R.m.s deviations | |
| Bond lengths (Å) | 0.011 |
| Bond angles (°) | 1.515 |
d
Values in parentheses are for highest-resolution.