5VTY

Crystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin G225Q/L226A mutant in complex with 3'-SLN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52930.1 M sodium cacodylate pH 6.5, 5% PEG 8000, and 38% 2-methyl-2,4-pentanediol
Crystal Properties
Matthews coefficientSolvent content
2.9558.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 210.078α = 90
b = 130.83β = 98.95
c = 72.368γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2016-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D1.0331APS23-ID-D

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Rpim I (All)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
12.35110.6798.40.10.04115.46.178249
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.352.43970.540.260.81.75.2

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 REPLACEMENTTHROUGHOUT4FNK2.36110.6774237401197.960.181080.179560.20957RANDOM53.067
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]
0.55-0.66-0.370.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.605
r_dihedral_angle_4_deg18.187
r_dihedral_angle_3_deg14.339
r_dihedral_angle_1_deg5.997
r_long_range_B_refined5.032
r_long_range_B_other4.984
r_scangle_other2.332
r_angle_refined_deg1.405
r_scbond_it1.389
r_scbond_other1.389
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.605
r_dihedral_angle_4_deg18.187
r_dihedral_angle_3_deg14.339
r_dihedral_angle_1_deg5.997
r_long_range_B_refined5.032
r_long_range_B_other4.984
r_scangle_other2.332
r_angle_refined_deg1.405
r_scbond_it1.389
r_scbond_other1.389
r_mcangle_it1.377
r_mcangle_other1.377
r_angle_other_deg1.158
r_mcbond_it0.816
r_mcbond_other0.816
r_chiral_restr0.077
r_bond_refined_d0.009
r_gen_planes_refined0.006
r_bond_other_d0.005
r_gen_planes_other0.004
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 Atoms11510
Nucleic Acid Atoms
Solvent Atoms619
Heterogen Atoms411

Software

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