5ESH
Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) G73W mutant in complex with itraconazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2014-11-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.560, 66.850, 80.880 |
Unit cell angles | 90.00, 98.34, 90.00 |
Refinement procedure
Resolution | 29.949 - 2.150 |
R-factor | 0.1847 |
Rwork | 0.183 |
R-free | 0.22210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lxj |
RMSD bond length | 0.009 |
RMSD bond angle | 1.124 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.020 | 2.200 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.093 | 0.947 |
Number of reflections | 44569 | |
<I/σ(I)> | 12.3 | 2 |
Completeness [%] | 99.6 | 99.2 |
Redundancy | 7 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | PEG-400 45%, 0.1 M glycine |