5NDD

Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96859
Spacegroup name	P 1
Unit cell lengths	37.109, 62.264, 87.341
Unit cell angles	104.88, 90.88, 96.89

Refinement procedure

Resolution	34.336 - 2.801
R-factor	0.2244
Rwork	0.222
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vw7
RMSD bond length	0.006
RMSD bond angle	0.631
Data reduction software	XDS (2014)
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2014)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.340	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.134	0.633
Rpim	0.110	0.522
Number of reflections	17995	2671
<I/σ(I)>	6.5	1.7
Completeness [%]	97.5	98.9
Redundancy	3.4	3.4
CC(1/2)	0.989	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.8	293	0.1 M sodium citrate/citrate acid pH 5.5-6.2, 0.2 M ammonium phosphate dibasic, 38-43 % (w/v) PEG400 and 1 mM AZ8838