3SPC

Inward rectifier potassium channel Kir2.2 in complex with dioctanoylglycerol pyrophosphate (DGPP)

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3JYC	PDB ENTRY 3JYC

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	HANGING DROP, VAPOR DIFFUSION	7		6.2% PEG400, 0.5 M potassium chloride, 0.1 M HEPES, pH 7.0, HANGING DROP, VAPOR DIFFUSION

Crystal Properties
Matthews coefficient	Solvent content
4.17	70.52

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 82.904	α = 90
b = 82.904	β = 90
c = 191.159	γ = 90

Symmetry
Space Group	I 4

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315		2011-02-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	1.0	NSLS	X29A

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	2.45	16	100	0.146	11.7	4.8		23341		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	2.45	2.6	100		2.2	4.8

Refinement

Statistics
Diffraction ID	Structure Solution 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	PDB ENTRY 3JYC	2.454	15.657	22164	1120	94.58	0.1944	0.1929	0.2237	R-Free values were generated from PDB entry 3JYC and extended to higher resolution frames.

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]
4.7079			4.7079		-9.4158

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	14.018
f_angle_d	0.882
f_chiral_restr	0.064
f_bond_d	0.011
f_plane_restr	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2605
Nucleic Acid Atoms
Solvent Atoms	88
Heterogen Atoms	34

Software

Software
Software Name	Purpose
CBASS	data collection
PHENIX	refinement

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 R01GM157729.