9GOM

Crystal structure of limonene epoxide hydrolase LEH 31

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	75.826, 105.287, 126.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.640 - 1.750
R-factor	0.1674
Rwork	0.166
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.877
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.640	1.780
High resolution limit [Å]	1.750	1.750
Rpim	0.022	0.995
Number of reflections	57814	2972
<I/σ(I)>	12.66	0.29
Completeness [%]	100.0
Redundancy	13.3
CC(1/2)	1.000	0.324

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M calcium chloride dihydrate, 0.1 M sodium HEPES pH 7.5, 28 % v/v PEG 400