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 |