5FSA
Crystal structure of sterol 14-alpha demethylase (CYP51) from a pathogenic yeast Candida albicans in complex with the antifungal 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 | 2015-10-06 |
| Detector | MARRESEARCH |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 179.590, 72.910, 79.710 |
| Unit cell angles | 90.00, 96.13, 90.00 |
Refinement procedure
| Resolution | 50.390 - 2.860 |
| R-factor | 0.24138 |
| Rwork | 0.241 |
| R-free | 0.25612 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uyl |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.323 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.390 | 2.930 |
| High resolution limit [Å] | 2.860 | 2.860 |
| Rmerge | 0.100 | 0.790 |
| Number of reflections | 23728 | |
| <I/σ(I)> | 9.7 | 2.18 |
| Completeness [%] | 99.4 | 99.7 |
| Redundancy | 4.8 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | pH 7.4 |
