4PXZ

Crystal structure of P2Y12 receptor in complex with 2MeSADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	65.110, 104.170, 169.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.880 - 2.500
R-factor	0.202
Rwork	0.201
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3VW7 and 1M6T
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.630
High resolution limit [Å]	2.500	2.500
Rmerge	0.194	0.995
Number of reflections	20345
<I/σ(I)>	12.4	2.3
Completeness [%]	100.0	100
Redundancy	16.5	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Lipidic cubic phase (LCP)	5	293	30-40% PEG 400, 0.30-0.45M ammonium acetate, citrate, 3% v/v 1-Propanol, 0.1 M sodium citrate, pH 5.0, Lipidic cubic phase (LCP), temperature 293.0K
1	Lipidic cubic phase (LCP)	5	293	30-40% PEG 400, 0.30-0.45M ammonium acetate, citrate, 3% v/v 1-Propanol, 0.1 M sodium citrate, pH 5.0, Lipidic cubic phase (LCP), temperature 293.0K