3K7F
Crystal Structure Analysis of a Phenhexyl/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-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.03310 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.870, 103.870, 255.410 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.477 - 1.950 |
| R-factor | 0.1562 |
| Rwork | 0.154 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wj1 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.254 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.477 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.140 | 0.680 |
| Number of reflections | 115337 | |
| <I/σ(I)> | 9.2 | 2 |
| Completeness [%] | 98.5 | 97.7 |
| Redundancy | 5.5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 287 | 30% PEG400, 100mM TrisHCl, 100mM sodium chloride, 100mM lithium sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 287K |
