4J5P
Crystal Structure of a Covalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-01-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 104.067, 104.067, 261.034 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 33.380 - 2.300 |
R-factor | 0.22216 |
Rwork | 0.220 |
R-free | 0.26487 |
Structure solution method | MIR |
Starting model (for MR) | 3k84 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.764 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.900 | |
Number of reflections | 71819 | |
<I/σ(I)> | 11.8 | 1.2 |
Completeness [%] | 97.4 | 88 |
Redundancy | 6.4 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 287 | 50 mM MES, pH 5.5, 0.02% UM-LA, 15% PEG400, 4% polypropylene glycol P400, 13% xylitol, 1 mM DTT, 50 mM potassium chloride, 50 mM sodium fluoride, VAPOR DIFFUSION, SITTING DROP, temperature 287K |