6GPS

CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	38.500, 61.200, 123.570
Unit cell angles	90.00, 97.66, 90.00

Refinement procedure

Resolution	37.890 - 3.300
R-factor	0.245
Rwork	0.243
R-free	0.29600
RMSD bond length	0.008
RMSD bond angle	0.770
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]	43.290	3.570
High resolution limit [Å]	3.300	3.300
Rmerge	0.131
Rpim	0.087
Number of reflections	8271
<I/σ(I)>	5.7	3
Completeness [%]	95.0
Redundancy	3.1
CC(1/2)	0.995	0.479

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	reconstituted into lipidic cubic phase (LCP) by mixing with 9.9 MAG (Monoolein, Sigma) using a syringe mixer as described previously (Caffrey and Cherezov, 2009). 35 % (w/w) of the receptor solution was mixed with 61.5 % monoolein (w/w), additionally supplemented with 3.5 % cholesterol (w/w). Crystallization trials were performed in 96-well glass sandwich plates (Molecular Dimensions). The LCP drops were pipetted in a bolus volume of 50 nl using a gryphon robot and overlaid with 800 nl of precipitant solution per well. Diffracting quality crystals were obtained with 0.1 M MES pH 6.0, 0.2 M ammonium acetate and 40 % PEG400