5EAB
Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor S-tebuconazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-02-21 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.954 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 80.700, 67.230, 81.630 |
Unit cell angles | 90.00, 100.50, 90.00 |
Refinement procedure
Resolution | 29.942 - 2.600 |
R-factor | 0.2106 |
Rwork | 0.208 |
R-free | 0.26280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lxj |
RMSD bond length | 0.009 |
RMSD bond angle | 1.200 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.7) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.942 | 80.260 | 2.720 |
High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
Rmerge | 0.079 | 0.046 | 0.715 |
Rpim | 0.045 | 0.027 | 0.403 |
Total number of observations | 102823 | 2353 | 12876 |
Number of reflections | 26558 | ||
<I/σ(I)> | 10.3 | 25.8 | 2.1 |
Completeness [%] | 99.5 | 92.4 | 99.9 |
Redundancy | 3.9 | 3.8 | 4 |
CC(1/2) | 0.996 | 0.994 | 0.864 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.4 | 291 | 45% PEG 400, 0.1M GLYCINE |