5AI9

ligand complex structure of soluble epoxide hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	CCD
Detector	A200-CU
Spacegroup name	P 65 2 2
Unit cell lengths	92.709, 92.709, 243.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.550 - 1.800
R-factor	0.1914
Rwork	0.189
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ahx
RMSD bond length	0.011
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	BUSTER (2.11.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.080	1.150
Number of reflections	58425
<I/σ(I)>	27.6	3.2
Completeness [%]	100.0	100
Redundancy	20.3	20.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1