7K7Z

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	2014-10-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	194.679, 70.689, 111.503
Unit cell angles	90.00, 110.46, 90.00

Refinement procedure

Resolution	37.146 - 2.606
R-factor	0.207319145272
Rwork	0.205
R-free	0.26188
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	GRK2
RMSD bond length	0.002
RMSD bond angle	0.528
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.081
Rpim	0.073
Number of reflections	43160	2147
<I/σ(I)>	9.96
Completeness [%]	99.2
Redundancy	3.4
CC(1/2)		0.577

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