6E8Q
S. CEREVISIAE CYP51 COMPLEXED WITH Posaconazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-06-24 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.954 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.350, 66.560, 80.770 |
Unit cell angles | 90.00, 98.47, 90.00 |
Refinement procedure
Resolution | 34.250 - 2.200 |
R-factor | 0.2125 |
Rwork | 0.210 |
R-free | 0.25310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lxj |
RMSD bond length | 0.008 |
RMSD bond angle | 1.103 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.9) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.780 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.087 | 0.606 |
Number of reflections | 40122 | 3209 |
<I/σ(I)> | 8.8 | 2 |
Completeness [%] | 96.7 | 89.5 |
Redundancy | 3.5 | 3.3 |
CC(1/2) | 0.993 | 0.795 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.4 | 291 | 30-40% PEG 400, 0.5 M GLYCINE.NaOH, |