3G5N
Triple 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 BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-16 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.696, 152.526, 181.903 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.476 - 2.500 |
| R-factor | 0.2199 |
| Rwork | 0.218 |
| R-free | 0.24660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | ensemble of PDB entries 1PO5 2bdm 1suo 2q6n |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.838 |
| 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] | 48.457 | 2.560 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.083 | 0.656 |
| Number of reflections | 81702 | |
| <I/σ(I)> | 5.641 | 1.1 |
| Completeness [%] | 97.2 | 93.3 |
| Redundancy | 3.5 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 291 | 0.1 M HEPES, 10% 2-methyl-2,4-pentanediol, 10% PEG 6000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
