3OJ8
Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional Conformational Contraints in the Acyl Side Chain
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 | CCD |
| Collection date | 2009-11-27 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97945 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.299, 103.299, 253.355 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.528 - 1.900 |
| R-factor | 0.1559 |
| Rwork | 0.154 |
| R-free | 0.18480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.644 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6.2_432)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.960 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.094 | 0.620 |
| Number of reflections | 118630 | |
| <I/σ(I)> | 12.9 | 2.6 |
| Completeness [%] | 95.6 | 87.4 |
| Redundancy | 6.2 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 287 | 30% PEG400, 100mM MES, 100mM KCl, 100mM NaF, 8% Polypropylene Glycol P400 , pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 287K |
