3PVW

Bovine GRK2 in complex with Gbetagamma subunits and a selective kinase inhibitor (CMPD103A)

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.25	277	7% PEG3350, 250 mM NaCl, 100 mM MES pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.1	60.35

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 187.564	α = 90
b = 74.227	β = 115.65
c = 123.346	γ = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	150	CCD	MARMOSAIC 300 mm CCD		2009-08-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97856	APS	21-ID-G

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.49	30	94.2	0.072	20.45	3.8		50352		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.59	100			3.8	5303

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1OMW	2.49	30	47727	2550	93.74	0.2393	0.2368	0.2849	RANDOM	79.0688

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-3.91		-5.4	4.6		-5.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.929
r_dihedral_angle_4_deg	18.52
r_dihedral_angle_3_deg	16.316
r_dihedral_angle_1_deg	6.339
r_scangle_it	1.487
r_angle_refined_deg	1.141
r_scbond_it	0.913
r_angle_other_deg	0.807
r_mcangle_it	0.653
r_mcbond_it	0.341

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.929
r_dihedral_angle_4_deg	18.52
r_dihedral_angle_3_deg	16.316
r_dihedral_angle_1_deg	6.339
r_scangle_it	1.487
r_angle_refined_deg	1.141
r_scbond_it	0.913
r_angle_other_deg	0.807
r_mcangle_it	0.653
r_mcbond_it	0.341
r_chiral_restr	0.063
r_mcbond_other	0.051
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8108
Nucleic Acid Atoms
Solvent Atoms	23
Heterogen Atoms	34

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling
REFMAC	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.