6GPX

CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	54.570, 64.550, 131.200
Unit cell angles	90.00, 91.19, 90.00

Refinement procedure

Resolution	39.900 - 2.700
R-factor	0.231
Rwork	0.230
R-free	0.24300
RMSD bond length	0.008
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.770
High resolution limit [Å]	2.700	2.700
Rmerge	0.550
Number of reflections	25298
<I/σ(I)>	6.93	1.17
Completeness [%]	100.0	100
Redundancy	15.8	14.8
CC(1/2)	0.993	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	293	protein was concentrated to 20-25 mg/ml and reconstituted into LCP by mixing with 90% monoolein/10% cholesterol at a 40:60 (w:w) protein:lipid ratio. LCP crystallization were set up using the IMISX in-situ crystallization plate. 40nl of LCP bolus were dispensed using the Mosquito LCP robot (TTP Labtech) and overlaid with 800 nl of precipitant solution. Crystals were obtained in 0.1 M bis-tris propane pH 6.5, 0.2 M potassium nitrate, 39% (v/v) PEG400, 3% (v/v) 1,2-propanediol