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 amlodipine
Crystal Properties
Matthews coefficientSolvent content
5.7178.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 125.64α = 90
b = 125.53β = 90
c = 191.7γ = 90
Symmetry
Space GroupP 21 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2015-05-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.11.0ALS8.2.1

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
13.23092.70.1210.99410.15.14849711
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)
13.23.3794.50.4912.85.2

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 REPLACEMENTTHROUGHOUT4MS23.229.8541744212786.40.235260.233060.27747RANDOM98.403
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]
11.5415.24-26.78
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_bonded35.047
r_dihedral_angle_2_deg31.547
r_dihedral_angle_4_deg20.713
r_dihedral_angle_3_deg18.681
r_rigid_bond_restr10.62
r_sphericity_free10.615
r_scangle_other10.11
r_long_range_B_refined10.038
r_long_range_B_other10.038
r_mcangle_it9.785
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_bonded35.047
r_dihedral_angle_2_deg31.547
r_dihedral_angle_4_deg20.713
r_dihedral_angle_3_deg18.681
r_rigid_bond_restr10.62
r_sphericity_free10.615
r_scangle_other10.11
r_long_range_B_refined10.038
r_long_range_B_other10.038
r_mcangle_it9.785
r_mcangle_other9.785
r_scbond_it8.186
r_scbond_other8.185
r_mcbond_other7.438
r_mcbond_it7.425
r_dihedral_angle_1_deg5.225
r_angle_other_deg1.98
r_angle_refined_deg1.835
r_chiral_restr0.127
r_bond_refined_d0.013
r_gen_planes_refined0.011
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 Atoms1
Heterogen Atoms187

Software

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