3PDC

Crystal structure of hydrolase domain of human soluble epoxide hydrolase complexed with a benzoxazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2005-06-22
Detector	MAR CCD 130 mm
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	46.523, 79.902, 89.318
Unit cell angles	90.00, 90.22, 90.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.279
Rwork	0.279
R-free	0.33300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1s80
RMSD bond length	0.007
RMSD bond angle	1.550
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.690
High resolution limit [Å]	2.600	5.570	2.600
Rmerge	0.120	0.061	0.381
Number of reflections	18410
<I/σ(I)>	6.8
Completeness [%]	90.0	98.6	80.9
Redundancy	2.6	3.1	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	298	26-30% PEG6K, 0.1M sodium cacodylate, 0.07M ammonium acetate, 0.1M magnesium acetate, pH 7.4, VAPOR DIFFUSION, temperature 298K