5AK3

ligand complex structure of soluble epoxide hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 65 2 2
Unit cell lengths	92.968, 92.968, 245.053
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	67.290 - 2.280
R-factor	0.1975
Rwork	0.196
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ahx
RMSD bond length	0.009
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]	67.290	2.400
High resolution limit [Å]	2.280	2.280
Rmerge	0.070	0.790
Number of reflections	29034
<I/σ(I)>	22.1	2.8
Completeness [%]	98.5	93.7
Redundancy	9.6	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1