5NDZ

Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ3451 at 3.6 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	2015-04-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	P 1
Unit cell lengths	37.099, 62.599, 86.467
Unit cell angles	104.38, 91.66, 96.40

Refinement procedure

Resolution	34.441 - 3.600
R-factor	0.2461
Rwork	0.244
R-free	0.29060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ndd
RMSD bond length	0.005
RMSD bond angle	0.506
Data reduction software	XDS (2014)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.441	3.940
High resolution limit [Å]	3.590	3.590
Rmerge	0.399	1.186
Rpim	0.233	0.702
Number of reflections	8205	1993
<I/σ(I)>	4.4	1.9
Completeness [%]	94.2	95.8
Redundancy	3.5	3.5
CC(1/2)	0.888	0.457

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