9GOL

Crystal structure of limonene epoxide hydrolase LEH 19

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	2022-07-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 64
Unit cell lengths	69.869, 69.869, 108.881
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.510 - 1.850
R-factor	0.185
Rwork	0.183
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.203
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]	60.510	1.920
High resolution limit [Å]	1.850	1.850
Rpim	0.022	1.000
Number of reflections	28334	3098
<I/σ(I)>	14.48	0.39
Completeness [%]	100.0	99.96
Redundancy	21.1
CC(1/2)	1.000	0.395

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M ammonium sulphate 20 % v/v PEG 3350