7RYA
S. CEREVISIAE CYP51 I471T MUTANT COMPLEXED WITH ITRACONAZOLE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 91 |
Detector technology | CCD |
Collection date | 2017-02-22 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.954 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.530, 66.700, 80.580 |
Unit cell angles | 90.00, 98.42, 90.00 |
Refinement procedure
Resolution | 33.420 - 2.100 |
R-factor | 0.2002 |
Rwork | 0.198 |
R-free | 0.23570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lxj |
RMSD bond length | 0.008 |
RMSD bond angle | 0.897 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.420 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.037 | 0.285 |
Number of reflections | 45698 | 4038 |
<I/σ(I)> | 13.86 | 2.39 |
Completeness [%] | 95.7 | 85.33 |
Redundancy | 6.7 | 6.8 |
CC(1/2) | 0.998 | 0.836 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 291 | 44% PEG 400, 0.5 M Glycine, pH 9.5 |