4MVR

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


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5298CHAPSO:DMPC BICELLES, 0.1M Na-Acetate, pH5.0, 2M Ammonium Sulfate, 28% Glucose, 10mM Mn2+, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 177.44α = 90
b = 177.535β = 132.7
c = 130.785γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rMSINGLE 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
13.19635.0594.650.1285442404424011
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.1963.3795.7

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 REPLACEMENTTHROUGHOUT3.19635.054424044240236794.650.240230.239060.26212RANDOM91.38
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]
2.33-0.814.35-2.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.176
r_long_range_B_refined19.021
r_long_range_B_other19.021
r_dihedral_angle_3_deg18.55
r_dihedral_angle_4_deg18.229
r_mcangle_it14.23
r_mcangle_other14.139
r_scangle_other12.076
r_mcbond_it9.465
r_mcbond_other9.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.176
r_long_range_B_refined19.021
r_long_range_B_other19.021
r_dihedral_angle_3_deg18.55
r_dihedral_angle_4_deg18.229
r_mcangle_it14.23
r_mcangle_other14.139
r_scangle_other12.076
r_mcbond_it9.465
r_mcbond_other9.46
r_scbond_it8.022
r_scbond_other7.998
r_dihedral_angle_1_deg5.043
r_angle_refined_deg1.609
r_angle_other_deg0.842
r_chiral_restr0.074
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms6
Heterogen Atoms189

Software

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