5HUN

The crystal structure of neuraminidase from A/gyrfalcon/Washington/41088-6/2014 influenza virus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH2930.16 M Calcium Acetate, 0.08 M Sodium Cacodylate:HCl pH 6.5, 14.4% (w/v) PEG 8000, 20% (v/v) Glycerol
Crystal Properties
Matthews coefficientSolvent content
2.5952.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.652α = 90
b = 90.652β = 90
c = 110.809γ = 90
Symmetry
Space GroupI 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCD2015-04-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.35099.847.86.319878

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT2.35018882100699.790.202620.200660.23704RANDOM38.382
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]
-4.13-4.138.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.756
r_dihedral_angle_4_deg17.11
r_dihedral_angle_3_deg15.535
r_dihedral_angle_1_deg7.61
r_long_range_B_refined5.075
r_long_range_B_other5.056
r_scangle_other3.539
r_mcangle_it2.73
r_mcangle_other2.73
r_scbond_other2.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.756
r_dihedral_angle_4_deg17.11
r_dihedral_angle_3_deg15.535
r_dihedral_angle_1_deg7.61
r_long_range_B_refined5.075
r_long_range_B_other5.056
r_scangle_other3.539
r_mcangle_it2.73
r_mcangle_other2.73
r_scbond_other2.313
r_scbond_it2.312
r_mcbond_other1.822
r_mcbond_it1.821
r_angle_refined_deg1.576
r_angle_other_deg0.812
r_chiral_restr0.089
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_bond_other_d0.003
r_gen_planes_other0.001
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 Atoms3016
Nucleic Acid Atoms
Solvent Atoms93
Heterogen Atoms1

Software

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