Table 2. Data Collection and Refinement Statistics.
| T. cruzi CYP51–inhibitor complex | (R)-6 (ligand PDB ID LFD)a | (S)-2 (ligand PDB ID LFT)b | (S) 3 (ligand PDB ID LFS)c |
|---|---|---|---|
| Data Collection | |||
| Wavelength, Å | 0.9787 | 0.9787 | 0.9787 |
| Space group | P22(1)2(1) | P3(1)21 | P3(1)21 |
| Cell dimensions | |||
| a, b, c, Å | 59.900; 137.180; 152.430 | 62.953; 62.953; 222.435 | 62.582; 62.582; 221.068 |
| α, β, γ, deg | 90.00, 90.00, 90.00 | 90.00, 90.00, 120.00 | 90.00, 90.00, 120.00 |
| No. of molec in asymm. unit | 2 | 1 | 1 |
| Solvent content, % | 58.2 | 48.8 | 47.9 |
| Resolution (last shell), Å | 100–2.61 (2.67–2.61) | 30–2.6 (2.69–2.6) | 30–2.7 (2.8–2.7) |
| Rmerge (last shell) | 0.049 (0.558) | 0.052 (0.675) | 0.05 (0.583) |
| I/σ (last shell) | 39.3 (2.9) | 31.0 (3.0) | 31.1 (3.4) |
| Completeness (last shell), % | 99 (99) | 99 (99) | 99.5 (100) |
| Redundancy (last shell) | 7.2 (5.6) | 7.2 (7.3) | 7.0 (7.2) |
| Refinement | |||
| Resolution, Å | 30.0–2.62 | 30.0–2.74 | 28.8–2.7 |
| R-factor | 0.235 | 0.272 | 0.263 |
| R-free | 0.286 | 0.296 | 0.284 |
| Reflections used | 36336 | 13383 | 13738 |
| Test set size, % | 5.0 | 5.2 | 5.0 |
| rms deviations from ideal geometry | |||
| Bond lengths, Å | 0.005 | 0.001 | 0.003 |
| Bond angles, deg | 1.14 | 0.93 | 1.28 |
| Ramachandran plot | |||
| Residues in favorable regions (%) | 95.3 | 95.6 | 94.2 |
| Residues in allowed regions (%) | 99.8 | 100 | 100 |
| Outliers (%) | 0.2 | 0 | 0 |
| Model | |||
| No. of atoms (mean B-factor, Å) | 7377 (69.7) | 3562 (90.5) | 3541 (90.9) |
| Number of residues per molecule | A/B | A | A |
| Protein | 449 (71.8)/450 (71.5) | 434 (88.1) | 434 (91.1) |
| Heme | 1 (30.2)/(30.1) | 1 (67.5) | 1 (56.2) |
| Ligand | LFD 1 (75.9)/1 (81.9) | LFT 1 (57.8) | LFS 1 (72.7) |
| Water | 24 (55.6) | 25 (75.6) | 4 (68.1) |
a
PDB code 4CK8.
b
PDB code 4CK9.
c
PDB code 4CKA.