3MDT
Voriconazole complex of Cytochrome P450 46A1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-31 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | I 41 |
Unit cell lengths | 121.600, 121.600, 143.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 92.860 - 2.300 |
R-factor | 0.232 |
Rwork | 0.229 |
R-free | 0.28700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2q9f |
RMSD bond length | 0.006 |
RMSD bond angle | 0.854 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 92.860 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.065 | 0.392 |
Number of reflections | 45803 | |
<I/σ(I)> | 5 | 1.9 |
Completeness [%] | 99.0 | 99 |
Redundancy | 3.6 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 291 | 8% PEG 8000, 20% glycerol, 50 mM KPi, 0.03% undecylmaltoside, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |