7RY8
S. CEREVISIAE CYP51 Y140H mutant COMPLEXED WITH Voriconazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 91 |
Detector technology | PIXEL |
Collection date | 2020-11-26 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.954 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.790, 66.863, 80.878 |
Unit cell angles | 90.00, 98.51, 90.00 |
Refinement procedure
Resolution | 39.990 - 1.980 |
R-factor | 0.21 |
Rwork | 0.209 |
R-free | 0.23540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lxj |
RMSD bond length | 0.007 |
RMSD bond angle | 0.846 |
Data reduction software | XDS |
Data scaling software | Aimless (1.19.2_4158) |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.680 | 2.030 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.147 | 3.302 |
Number of reflections | 57294 | 4026 |
<I/σ(I)> | 7.2 | |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 5.1 | |
CC(1/2) | 0.996 | 0.317 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.6 | 291 | 46% PEG, 0.5 M glycine pH 9.6 |