5W0C
Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-06-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | H 3 |
Unit cell lengths | 91.394, 91.394, 169.225 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.535 - 2.001 |
R-factor | 0.1836 |
Rwork | 0.181 |
R-free | 0.22580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1r9o |
RMSD bond length | 0.008 |
RMSD bond angle | 0.881 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.540 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.045 | 0.436 |
Rpim | 0.021 | 0.200 |
Number of reflections | 35507 | 2598 |
<I/σ(I)> | 11.8 | 4.1 |
Completeness [%] | 99.7 | 97.9 |
Redundancy | 5.8 | 5.7 |
CC(1/2) | 0.999 | 0.884 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 297 | PEG 3350, HEPES, CYMAL-5 |