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 |