3ANS

Human soluble epoxide hydrolase in complex with a synthetic inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Detector technology	CCD
Collection date	2008-07-17
Detector	RAYONIX MX225HE
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	129.630, 80.350, 88.690
Unit cell angles	90.00, 126.20, 90.00

Refinement procedure

Resolution	31.210 - 1.980
R-factor	0.2206
Rwork	0.219
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vj5
RMSD bond length	0.010
RMSD bond angle	1.242
Data reduction software	CrystalClear
Data scaling software	d*TREK (8.0SSI)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.180	40.180	2.050
High resolution limit [Å]	1.980	4.260	1.980
Rmerge	0.045	0.034	0.147
Total number of observations		17710	18952
Number of reflections	50573
<I/σ(I)>	16.8	36.7	5.8
Completeness [%]	98.7	92.9	98.8
Redundancy	3.77	3.53	3.76

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277	20%(w/v) PEG 8000, 200mM sodium iodide, pH 7.3, vapor diffusion, sitting drop, temperature 277K