4X6X

Human soluble epoxide hydrolase in complex with a three substituted cyclopropane derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-11
Detector	RAYONIX MX225HE
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	129.406, 80.544, 88.253
Unit cell angles	90.00, 125.70, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.2004
Rwork	0.199
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ans
RMSD bond length	0.006
RMSD bond angle	1.173
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.049	0.030	0.242
Rmeas	0.057	0.035	0.297
Rpim	0.028	0.016	0.169
Total number of observations	214865
Number of reflections	64285
<I/σ(I)>	12.7
Completeness [%]	94.3	97.3	85.1
Redundancy	3.3	4.1	2.4
CC(1/2)		0.999	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277	20%(w/v) PEG8000, 200mM sodium iodide