7K7L

Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	80
Detector technology	PIXEL
Collection date	2014-12-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	194.398, 70.766, 111.236
Unit cell angles	90.00, 110.58, 90.00

Refinement procedure

Resolution	33.502 - 2.539
R-factor	0.2027
Rwork	0.201
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	GRK2
RMSD bond length	0.020
RMSD bond angle	0.575
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_1838)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.630
High resolution limit [Å]	2.539	2.540
Rmerge	0.059
Rmeas	0.089	0.450
Rpim	0.046	0.251
Number of reflections	43227	2465
<I/σ(I)>	16.5
Completeness [%]	91.9
Redundancy	3.5
CC(1/2)		0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	2% PEG 3350, 0.1M MES pH 6.5, 0.2M NaCl