6K1Q

Human endothelin receptor type-B in complex with inverse agonist IRL2500

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	109.910, 109.910, 291.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.469 - 2.700
R-factor	0.2238
Rwork	0.222
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.469	48.469	2.760
High resolution limit [Å]	2.600	7.800	2.600
Rmerge	0.322	0.082	5.835
Rmeas	0.331	0.085	5.989
Total number of observations	540205
Number of reflections	28018	1156	4523
<I/σ(I)>	9.67	37.65	0.74
Completeness [%]	99.9	98.4	99.9
Redundancy	19.281	18.826	19.515
CC(1/2)	0.996	0.996	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7.5	293	30% PEG300, 150 mM NaH2PO4,10 mM TCEP, 100 mM Bis-tris