7PP1

Crystal structure of the P2Y12 receptor in complex with the inverse agonist selatogrel.

This is a non-PDB format compatible entry.

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	PIXEL
Collection date	2019-09-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	98.090, 155.370, 47.310
Unit cell angles	90.00, 111.48, 90.00

Refinement procedure

Resolution	45.680 - 2.780
Rwork	0.242
R-free	0.28570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ntj
RMSD bond length	0.003
RMSD bond angle	0.919
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.700	2.870
High resolution limit [Å]	2.780	2.780
Number of reflections	16554	1494
<I/σ(I)>	18.6	0.6
Completeness [%]	98.9	91.6
Redundancy	50.8
CC(1/2)	0.990	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		298	0.1 M ammonium formate, 0.1 M sodium cacdylate, pH 6.0-6.5, 25-35% PEG400