3PR0

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	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	102.240, 105.470, 149.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.739 - 2.200
R-factor	0.1521
Rwork	0.150
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wj1
RMSD bond length	0.007
RMSD bond angle	1.063
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.260
High resolution limit [Å]	2.200	2.200
Number of reflections	82372
<I/σ(I)>	11.8	2.4
Completeness [%]	99.9	99.9
Redundancy	5.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	287	30% PEG400, 100 mM Hepes pH 7.5, 100 mM NaCl, VAPOR DIFFUSION, temperature 287K