6D27

Crystal structure of the prostaglandin D2 receptor CRTH2 with CAY10471

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	2018-03-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	52.175, 62.636, 272.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.738
R-factor	0.2442
Rwork	0.242
R-free	0.27950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d26
RMSD bond length	0.002
RMSD bond angle	0.609
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	2.750
High resolution limit [Å]	2.700	7.300	2.700
Rmerge	0.166	0.068	0.628
Rmeas	0.182	0.077	0.708
Rpim	0.071	0.034	0.314
Number of reflections	22351	1209	865
<I/σ(I)>	5.6
Completeness [%]	92.6	89.5	74.1
Redundancy	5.5	4.7	3.6
CC(1/2)		0.995	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	289	30% PEG300, 100 mM MES, pH 6.5, 100 mM ammonium sulfate, 2% P400