5NJ6

Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in ternary complex with Fab3949 and AZ7188 at 4.0 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	200
Detector technology	PIXEL
Collection date	2014-09-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97717
Spacegroup name	P 21 21 2
Unit cell lengths	164.144, 38.520, 159.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.130 - 4.000
R-factor	0.265
Rwork	0.263
R-free	0.31900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ndd
RMSD bond length	0.006
RMSD bond angle	0.800
Data reduction software	XDS (2014)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2014)
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.130	4.470
High resolution limit [Å]	4.000	4.000
Rmerge	0.315	0.634
Rpim	0.185	0.401
Number of reflections	8440	2505
<I/σ(I)>	4.2	2
Completeness [%]	93.6	94.1
Redundancy	3.3	3.3
CC(1/2)	0.961	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.7	293	0.1M MES pH 5.5-6.2, 0.2M POTASSIUM / SODIUM TARTRATE, 30-35% (W/V) PEG400, 2% (W/V) 2,5-HEXANEDIOL