4DEX

Crystal structure of the Voltage Dependent Calcium Channel beta-2 Subunit in Complex With The CaV2.2 I-II Linker.

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8	292	0.1 M NaCl, 0.1 M Bicine, 23-26% PEG 400 , pH 8.0, VAPOR DIFFUSION, temperature 292K
2	VAPOR DIFFUSION	8	292	0.1 M NaCl, 0.1 M Bicine, 23-26% PEG 400 Soaked with NaBr before freezing, pH 8.0, VAPOR DIFFUSION, temperature 292K
3	VAPOR DIFFUSION	8	292	0.1 M NaCl, 0.1 M Bicine, 23-26% PEG 400 Soaked with NaBr before freezing, pH 8.0, VAPOR DIFFUSION, temperature 292K

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 36.908	α = 90
b = 68.661	β = 102.55
c = 79.158	γ = 90

Symmetry
Space Group	P 1 21 1

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	MARMOSAIC 225 mm CCD		2006-04-02	M	SINGLE WAVELENGTH
2	2	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2006-04-01	M	SINGLE WAVELENGTH
3	3	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2006-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.873	ESRF	ID23-2
2	SYNCHROTRON	ESRF BEAMLINE BM14	0.918	ESRF	BM14
3	SYNCHROTRON	ESRF BEAMLINE BM14	0.918	ESRF	BM14

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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
1,2,3	2	30	90.1			26222	26222

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2,3	2	2.07	53.6		0.421	1.7

Refinement

Statistics
Diffraction ID	Structure Solution Method	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	SIRAS	2	27.313	23818	1236	90.94	0.1996	0.1975	0.2381	RANDOM

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]
0.5628		-0.2462	-2.1694		1.6066

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	16.728
f_angle_d	1.032
f_chiral_restr	0.069
f_bond_d	0.008
f_plane_restr	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2664
Nucleic Acid Atoms
Solvent Atoms	162
Heterogen Atoms

Software

Software
Software Name	Purpose
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 R01GM133198.