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 |