1OKE | pdb_00001oke

Crystal structure of the dengue 2 virus envelope protein in complex with n-octyl-beta-D-glucoside


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.511% PEG 8K, 1M NACL, 0.1M TRIS/HCL PH 9.0, 20% GLYCEROL,0.5% OCTYLGLUCOSIDE
Crystal Properties
Matthews coefficientSolvent content
3.39563

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.602α = 90
b = 81.602β = 90
c = 287.408γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2002-08-15MSINGLE WAVELENGTH
21x-ray
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE F1CHESSF1
2SYNCHROTRONCHESS BEAMLINE A1CHESSA1

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
12.45096.80.06926.25.54299840.2
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)
12.42.49740.2893.32

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRASTHROUGHOUT2.44542218213094.70.2630.2630.26350.2940.2966RANDOM76.5
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]
10.024.556.92-16.94
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d26.4
c_scangle_it9.4
c_scbond_it7.39
c_mcangle_it6.5
c_mcbond_it4.37
c_angle_deg1.7
c_improper_angle_d1.09
c_bond_d0.012
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d26.4
c_scangle_it9.4
c_scbond_it7.39
c_mcangle_it6.5
c_mcbond_it4.37
c_angle_deg1.7
c_improper_angle_d1.09
c_bond_d0.012
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6124
Nucleic Acid Atoms
Solvent Atoms136
Heterogen Atoms166

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing
CNSphasing
CNSrefinement