3PPM
Crystal Structure of a Noncovalently 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 | CCD |
| Collection date | 2008-11-21 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97945 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.692, 103.692, 254.705 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.940 - 1.780 |
| R-factor | 0.1525 |
| Rwork | 0.151 |
| R-free | 0.17640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wj1 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.081 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.940 | 1.810 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Number of reflections | 151855 | |
| <I/σ(I)> | 20 | 2 |
| Completeness [%] | 99.6 | 99 |
| Redundancy | 3.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 287 | 30% PEG400, 100 mM Mes pH 5.5, 100 mM KCl, 200 mM NaCl, 100 mM NaF, and 8% polypropylene glycol-P400, VAPOR DIFFUSION, temperature 287K |
