3PVU

Bovine GRK2 in complex with Gbetagamma subunits and a selective kinase inhibitor (CMPD101)

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.25	277	7% PEG3350, 200 mM NaCl, 100 mM MES pH 5.25, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.03	59.47

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 186.504	α = 90
b = 73.502	β = 115.1
c = 121.993	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	2.478	30	99.1	0.085	16.4	6.4		51786		-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	98.6			6.5	5149

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	2.48	30	49091	2636	96.88	0.2288	0.2264	0.2743	RANDOM	89.4873

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]
-4.17		-5.03	5.17		-5.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.691
r_dihedral_angle_4_deg	17.255
r_dihedral_angle_3_deg	15.759
r_dihedral_angle_1_deg	6.197
r_scangle_it	1.469
r_angle_refined_deg	1.13
r_scbond_it	0.902
r_angle_other_deg	0.779
r_mcangle_it	0.608
r_mcbond_it	0.319

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.691
r_dihedral_angle_4_deg	17.255
r_dihedral_angle_3_deg	15.759
r_dihedral_angle_1_deg	6.197
r_scangle_it	1.469
r_angle_refined_deg	1.13
r_scbond_it	0.902
r_angle_other_deg	0.779
r_mcangle_it	0.608
r_mcbond_it	0.319
r_chiral_restr	0.062
r_mcbond_other	0.052
r_bond_refined_d	0.008
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	8086
Nucleic Acid Atoms
Solvent Atoms	12
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.