2IBX

Influenza virus (VN1194) H5 HA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.529315/4 EO/OH, Ammonium sulfate, Bis-tris, pH 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.8464.31

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 174.678α = 90
b = 100.563β = 111.39
c = 160.13γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV2006-02-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
12.83076.90.0978.72.748951
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)
12.82.9380.20.4961.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1JSM2.8304895148951249876.80.2440.2410.302RANDOM
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.461
r_dihedral_angle_3_deg20.65
r_dihedral_angle_4_deg20.319
r_dihedral_angle_1_deg7.598
r_scangle_it2.837
r_scbond_it1.669
r_angle_refined_deg1.665
r_mcangle_it1.269
r_mcbond_it0.698
r_symmetry_hbond_refined0.516
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.461
r_dihedral_angle_3_deg20.65
r_dihedral_angle_4_deg20.319
r_dihedral_angle_1_deg7.598
r_scangle_it2.837
r_scbond_it1.669
r_angle_refined_deg1.665
r_mcangle_it1.269
r_mcbond_it0.698
r_symmetry_hbond_refined0.516
r_nbtor_refined0.321
r_nbd_refined0.248
r_symmetry_vdw_refined0.238
r_xyhbond_nbd_refined0.194
r_chiral_restr0.105
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11514
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms168

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing