4MVO

Structural Basis for Ca2+ Selectivity of a Voltage-gated Calcium Channel


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.75298CHAPSO:DMPC BICELLES, 0.1M Na-Acetate, pH4.75, 2M Ammonium Sulfate, 28% Glucose, 15mM Calcium Chloride., VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 177.475α = 90
b = 177.48β = 132.63
c = 130.96γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.11.75ALS8.2.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
13.2963093.90.074.8421454214511
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.2963.4884.40.4932.54.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3.29629.854001140011213393.660.260880.259890.27923RANDOM90.642
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]
1.55-1.124.06-1.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.494
r_dihedral_angle_3_deg18.134
r_dihedral_angle_4_deg17.268
r_long_range_B_refined8.973
r_long_range_B_other8.973
r_scangle_other7.772
r_mcangle_other6.346
r_mcangle_it6.344
r_scbond_it5.897
r_scbond_other5.896
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.494
r_dihedral_angle_3_deg18.134
r_dihedral_angle_4_deg17.268
r_long_range_B_refined8.973
r_long_range_B_other8.973
r_scangle_other7.772
r_mcangle_other6.346
r_mcangle_it6.344
r_scbond_it5.897
r_scbond_other5.896
r_dihedral_angle_1_deg4.818
r_mcbond_it4.132
r_mcbond_other4.074
r_angle_refined_deg1.547
r_angle_other_deg0.99
r_chiral_restr0.077
r_bond_refined_d0.013
r_gen_planes_refined0.009
r_bond_other_d0.006
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7192
Nucleic Acid Atoms
Solvent Atoms8
Heterogen Atoms191

Software

Software
Software NamePurpose
HKL-2000data collection
PHENIXmodel building
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHENIXphasing