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 |