5FRB
Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with a tetrazole-based inhibitor VT-1598
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 | 2015-09-25 |
| Detector | MARRESEARCH |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 109.857, 109.857, 84.838 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 95.140 - 2.990 |
| R-factor | 0.25955 |
| Rwork | 0.258 |
| R-free | 0.28006 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uhl |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.754 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 95.150 | 3.070 |
| High resolution limit [Å] | 2.990 | 2.990 |
| Rmerge | 0.030 | 0.650 |
| Number of reflections | 12238 | |
| <I/σ(I)> | 26.1 | 1.9 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 5.4 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | pH 7.4 |
