3K83
Crystal Structure Analysis of a Biphenyl/Oxazole/Carboxypyridine alpha-ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.03312 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.404, 103.404, 254.439 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.880 - 2.251 |
| R-factor | 0.1466 |
| Rwork | 0.144 |
| R-free | 0.19830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wj1 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.306 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.151 | 0.497 |
| Number of reflections | 75832 | |
| <I/σ(I)> | 7.8 | 2.5 |
| Completeness [%] | 93.9 | 92.1 |
| Redundancy | 4.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 287 | 30% PEG400, 100mM Hepes, 100mM NaCl , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 287.0K |
