4UYL
Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with VNI
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 | 2014-04-03 |
| Detector | MARRESEARCH |
| Spacegroup name | P 31 |
| Unit cell lengths | 110.498, 110.498, 90.479 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 95.690 - 2.810 |
| R-factor | 0.23916 |
| Rwork | 0.237 |
| R-free | 0.27917 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g1q |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.205 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 95.700 | 2.910 |
| High resolution limit [Å] | 2.810 | 2.810 |
| Rmerge | 0.050 | 0.620 |
| Number of reflections | 28394 | |
| <I/σ(I)> | 17.5 | 2.1 |
| Completeness [%] | 99.0 | 100 |
| Redundancy | 4.8 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | PH 7.4 |
