4MTO

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


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.752980.1M Na-citrate,pH 4.75, 2M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 176.635α = 90
b = 177.655β = 132.53
c = 130.6γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2012-11-15MSINGLE 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
13.43090.70.1255.4368403684011
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.43.5893.9

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 REPLACEMENTTHROUGHOUT3.40229.993501635016182190.40.261440.25960.29741RANDOM112.378
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]
4.943.46-4.69-1.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.138
r_long_range_B_refined27.237
r_long_range_B_other27.237
r_mcangle_other20.949
r_mcangle_it20.916
r_dihedral_angle_4_deg18.649
r_dihedral_angle_3_deg18.296
r_scangle_other18.271
r_mcbond_it14.999
r_mcbond_other14.993
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.138
r_long_range_B_refined27.237
r_long_range_B_other27.237
r_mcangle_other20.949
r_mcangle_it20.916
r_dihedral_angle_4_deg18.649
r_dihedral_angle_3_deg18.296
r_scangle_other18.271
r_mcbond_it14.999
r_mcbond_other14.993
r_scbond_other12.234
r_scbond_it12.204
r_dihedral_angle_1_deg5.802
r_angle_refined_deg1.679
r_angle_other_deg0.867
r_chiral_restr0.082
r_bond_refined_d0.016
r_gen_planes_refined0.007
r_bond_other_d0.005
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 Atoms4
Heterogen Atoms191

Software

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