6D26

Crystal structure of the prostaglandin D2 receptor CRTH2 with fevipiprant

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]	100
Detector technology	PIXEL
Collection date	2017-06-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	50.457, 61.710, 266.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.333 - 2.798
R-factor	0.252
Rwork	0.250
R-free	0.27960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c1q
RMSD bond length	0.002
RMSD bond angle	0.594
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.850
High resolution limit [Å]	2.800	7.560	2.800
Rmerge	0.183	0.077	0.774
Rmeas	0.202	0.087	0.862
Rpim	0.083	0.038	0.367
Total number of observations	95491
Number of reflections	19625	1003	782
<I/σ(I)>	5.3
Completeness [%]	91.9	82.7	76.5
Redundancy	4.9	4.5	3.9
CC(1/2)		0.991	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	289	100 mM MES, pH 6.5, 100 mM ammonium sulfate, 30% PEG400, 2% P400, 1 mM succinic acid