5VTW

Crystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin G225M/L226T/S228A mutant in complex with 6'-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
2.9658.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 208.65α = 90
b = 131.53β = 98.05
c = 72.728γ = 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
12.355098.90.140.06113.55.379362
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)
12.352.4397.40.750.380.631.34.7

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 REPLACEMENTTHROUGHOUT4FNK2.35110.9575414392898.550.194110.193130.2127RANDOM48.522
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]
-0.460.07-0.130.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.942
r_dihedral_angle_4_deg15.059
r_dihedral_angle_3_deg14.631
r_dihedral_angle_1_deg5.842
r_long_range_B_refined4.795
r_long_range_B_other4.76
r_scangle_other2.286
r_angle_refined_deg1.44
r_scbond_it1.397
r_scbond_other1.397
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.942
r_dihedral_angle_4_deg15.059
r_dihedral_angle_3_deg14.631
r_dihedral_angle_1_deg5.842
r_long_range_B_refined4.795
r_long_range_B_other4.76
r_scangle_other2.286
r_angle_refined_deg1.44
r_scbond_it1.397
r_scbond_other1.397
r_mcangle_it1.329
r_mcangle_other1.329
r_angle_other_deg1.181
r_mcbond_it0.765
r_mcbond_other0.765
r_chiral_restr0.077
r_bond_refined_d0.009
r_bond_other_d0.005
r_gen_planes_refined0.005
r_gen_planes_other0.003
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 Atoms11526
Nucleic Acid Atoms
Solvent Atoms481
Heterogen Atoms403

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data scaling
PHASERphasing