3VW7

Crystal structure of human protease-activated receptor 1 (PAR1) bound with antagonist vorapaxar at 2.2 angstrom

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]	93
Detector technology	CCD
Collection date	2012-02-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	44.044, 71.460, 172.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.273 - 2.200
R-factor	0.2188
Rwork	0.218
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code 3ODU
RMSD bond length	0.008
RMSD bond angle	0.948
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX ((phaser))
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.250
High resolution limit [Å]	2.200	5.420	2.200
Rmerge	0.135	0.066	0.575
Number of reflections	27181
<I/σ(I)>	7.2
Completeness [%]	95.6	98.6	85.7
Redundancy	4.8	5.1	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			293	0.1-0.2M sodium chloride, 100mM sodium phosphate pH 6.0-6.5, 25%-35% PEG 300, Lipidic cubic phase (in meso phase), temperature 293K