7K15

Crystal structure of the Human Leukotriene B4 Receptor 1 in Complex with Selective Antagonist MK-D-046

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	123
Detector technology	PIXEL
Collection date	2018-12-14
Detector	DECTRIS PILATUS3 R CdTe 300K
Wavelength(s)	1.0332
Spacegroup name	P 21 2 21
Unit cell lengths	70.770, 82.670, 127.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.370 - 2.880
R-factor	0.2144
Rwork	0.212
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x33 1i1o
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	3.000
High resolution limit [Å]	2.880	2.880
Rmerge	0.246	1.830
Number of reflections	14961	869
<I/σ(I)>	7.48	0.6
Completeness [%]	84.9	50
Redundancy	8.9
CC(1/2)	0.985	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.8	293	sodium citrate tribasic dihydrate pH 5.8, sodium acetate trihydrate, benzamidine hydrochloride, PEG-400, MK-D-046, DMSO