3E4E
Human cytochrome P450 2E1 in complex with the inhibitor 4-methylpyrazole
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 | 2008-03-15 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 43 |
| Unit cell lengths | 71.193, 71.193, 225.888 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.150 - 2.600 |
| R-factor | 0.201 |
| Rwork | 0.197 |
| R-free | 0.27700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | CYP2E1 IN COMPLEX WITH INDAZOLE (PDB ENTRY 3E6I) |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.021 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 113.200 | 2.670 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.061 | 0.373 |
| Number of reflections | 32629 | |
| <I/σ(I)> | 16.3 | 3.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 293 | 12% iso-propanol, 14% PEG 2000 MME, 0.1 M NaHEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
