3KHM
Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with inhibitor fluconazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-12-14 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97928 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 62.591, 62.591, 222.248 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.830 - 2.850 |
| R-factor | 0.22928 |
| Rwork | 0.227 |
| R-free | 0.27987 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k1o |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.365 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.950 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.060 | 0.502 |
| Number of reflections | 12181 | |
| <I/σ(I)> | 24.8 | 1.4 |
| Completeness [%] | 96.0 | 95.9 |
| Redundancy | 3.6 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | PEG 3350, POTASSIUM FORMATE, SODIUM CHLORIDE, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
