5HUG

The crystal structure of neuraminidase from A/American green-winged teal/Washington/195750/2014 influenza virus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH2930.2 M Magnesium Chloride, 0.1 M HEPES:NaOH pH 7.5, 30% (v/v ) PPG P400
Crystal Properties
Matthews coefficientSolvent content
2.6553.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.644α = 90
b = 91.644β = 90
c = 108.965γ = 90
Symmetry
Space GroupP 4 21 2

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
11.855099.827.96.940498

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 DIFFRACTIONTHROUGHOUT1.855038236201999.840.165980.164420.19504RANDOM21.291
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]
-1.52-1.523.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.91
r_dihedral_angle_3_deg12.442
r_dihedral_angle_4_deg10.264
r_dihedral_angle_1_deg7.297
r_long_range_B_refined4.231
r_long_range_B_other4.215
r_scangle_other3.375
r_scbond_it2.366
r_scbond_other2.362
r_angle_refined_deg2.035
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.91
r_dihedral_angle_3_deg12.442
r_dihedral_angle_4_deg10.264
r_dihedral_angle_1_deg7.297
r_long_range_B_refined4.231
r_long_range_B_other4.215
r_scangle_other3.375
r_scbond_it2.366
r_scbond_other2.362
r_angle_refined_deg2.035
r_mcangle_it1.778
r_mcangle_other1.778
r_mcbond_it1.276
r_mcbond_other1.273
r_angle_other_deg0.909
r_chiral_restr0.12
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.001
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 Atoms2983
Nucleic Acid Atoms
Solvent Atoms168
Heterogen Atoms78

Software

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