5XXI
Crystal structure of CYP2C9 in complex with multiple losartan molecules
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-06-13 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.98 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 74.571, 142.958, 161.420 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.630 - 2.300 |
| R-factor | 0.20703 |
| Rwork | 0.204 |
| R-free | 0.26851 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1r9o |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.855 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.630 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.080 | 0.640 |
| Number of reflections | 36523 | 5747 |
| <I/σ(I)> | 30 | 2.1 |
| Completeness [%] | 99.2 | 98.8 |
| Redundancy | 6.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 20% (w/v) PEG-8000 and 0.1M HEPES pH7.5 |
