4UYM
Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with voriconazole
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 | 2014-07-23 |
| Detector | MARRESEARCH |
| Spacegroup name | P 31 |
| Unit cell lengths | 109.193, 109.193, 90.211 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.550 |
| R-factor | 0.21108 |
| Rwork | 0.210 |
| R-free | 0.23891 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uyl |
| RMSD bond length | 0.001 |
| RMSD bond angle | 1.025 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.640 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.050 | 0.620 |
| Number of reflections | 36885 | |
| <I/σ(I)> | 18.9 | 2.1 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 4.9 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | pH 7.4 |
