8AVA

Leukotriene A4 hydrolase in complex with 4-(4-benzylphenyl)-oxazol-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	77.072, 87.094, 99.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.636 - 1.354
R-factor	0.1467
Rwork	0.146
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l2l
RMSD bond length	0.017
RMSD bond angle	1.953
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.636	49.636	1.488
High resolution limit [Å]	1.354	4.174	1.354
Rmerge	0.124	0.070	1.730
Rmeas	0.129	0.073	1.814
Rpim	0.035	0.020	0.537
Number of reflections	105873	5293	5293
<I/σ(I)>	12.237
Completeness [%]	96.0	99.92	73.4
Redundancy	13.27	12.76	11.05
CC(1/2)	0.997	0.996	0.489

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	12% PEG 8000, 100 mM sodium acetate, 5 mM ytterbium chloride, 100 mM imidazole pH 6.8