X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4MS2 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5298CHAPSO:DMPC BICELLES,0.1M Na-citrate,pH5.0,2M Ammonium Sulfate,100uM nimodipine
Crystal Properties
Matthews coefficientSolvent content
5.6878.36

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 125.28α = 90
b = 125.365β = 90
c = 191.625γ = 90
Symmetry
Space GroupP 21 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2015-02-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.10.9199ALS8.2.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
13.23099.80.1120.99715.29.35528511
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)
13.23.3799.80.6863.59

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4MS23.229.7947933245699.760.219060.217150.25572RANDOM105.829
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]
0.2521.29-21.53
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_bonded44.414
r_sphericity_free33.657
r_dihedral_angle_2_deg32.028
r_dihedral_angle_4_deg20.071
r_dihedral_angle_3_deg18.397
r_rigid_bond_restr11.355
r_scangle_other11.127
r_mcangle_it10.74
r_mcangle_other10.739
r_long_range_B_refined10.692
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_bonded44.414
r_sphericity_free33.657
r_dihedral_angle_2_deg32.028
r_dihedral_angle_4_deg20.071
r_dihedral_angle_3_deg18.397
r_rigid_bond_restr11.355
r_scangle_other11.127
r_mcangle_it10.74
r_mcangle_other10.739
r_long_range_B_refined10.692
r_long_range_B_other10.692
r_scbond_it8.836
r_scbond_other8.835
r_mcbond_other8.321
r_mcbond_it8.319
r_dihedral_angle_1_deg5.106
r_angle_other_deg1.883
r_angle_refined_deg1.664
r_chiral_restr0.072
r_bond_refined_d0.013
r_gen_planes_refined0.009
r_gen_planes_other0.007
r_bond_other_d0.002
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7192
Nucleic Acid Atoms
Solvent Atoms12
Heterogen Atoms189

Software

Software
Software NamePurpose
REFMACrefinement
PHENIXrefinement
HKL-2000data reduction
SCALAdata scaling
PHASERphasing