3K1O
Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with a potential antichagasic drug, posaconazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 63.121, 63.121, 229.302 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.170 - 2.890 |
| R-factor | 0.23033 |
| Rwork | 0.228 |
| R-free | 0.27597 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g1q |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.697 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (for MR) |
| Refinement software | REFMAC (5.5.0093) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.940 |
| High resolution limit [Å] | 2.890 | 2.890 |
| Rmerge | 0.067 | 0.588 |
| Number of reflections | 11910 | |
| <I/σ(I)> | 26 | 4.1 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 8.5 | 8.8 |
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 |
