5AI4

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	92.482, 92.482, 244.934
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.090 - 1.930
Rwork	0.181
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ahx
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	BUSTER (2.11.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	244.440	2.030
High resolution limit [Å]	1.930	1.930
Rmerge	0.160	0.960
Number of reflections	47371
<I/σ(I)>	11.2	2.7
Completeness [%]	99.7	99.3
Redundancy	9.5	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1