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 |