3G93
Single ligand occupancy crystal structure of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole
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 | 2008-12-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.910, 151.815, 181.583 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.747 - 3.200 |
R-factor | 0.239 |
Rwork | 0.237 |
R-free | 0.27000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | A chain from PDB ID 3G5N |
RMSD bond length | 0.015 |
RMSD bond angle | 1.467 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASES |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.747 | 3.280 |
High resolution limit [Å] | 3.200 | 3.200 |
Rmerge | 0.144 | 0.506 |
Number of reflections | 73790 | |
<I/σ(I)> | 4.432 | 1.4 |
Completeness [%] | 99.0 | 99.5 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1M HEPES, 8% 2-methyl-2,4-pentadediol, 13% PEG 6000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |