4X6Y

Human soluble epoxide hydrolase in complex with a cyclopropyl urea 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	2009-10-14
Detector	RAYONIX MX225HE
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	129.228, 80.722, 87.326
Unit cell angles	90.00, 126.22, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.2
Rwork	0.198
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ans
RMSD bond length	0.007
RMSD bond angle	1.256
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.041	0.024	0.190
Rmeas	0.058	0.034	0.268
Rpim	0.041	0.024	0.189
Total number of observations	106198
Number of reflections	43406
<I/σ(I)>	12.5
Completeness [%]	78.4	92.6	55.6
Redundancy	1.6	1.9	1.3
CC(1/2)		0.996	0.819

Crystallization Conditions

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