6HFC

Influenza A Virus N9 Neuraminidase Native (Tern).


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7NN9 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.6293N9 crystals were grown by-hanging drop vapour diffusion against a reservoir of 1.9M potassium phosphate, pH 6.8, starting with equal volumes of N9 NA solution (10 to 15 mg/ml in water) and potassium phosphate buffer 1.4M KH2PO4: 3M K2HPO4 in ratio 8:4, pH 6.6 at 20 degrees celsius. Large rhombic dodecahedral crystals grew within a few days.
Crystal Properties
Matthews coefficientSolvent content
2.7855.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 180α = 90
b = 180β = 90
c = 180γ = 90
Symmetry
Space GroupI 4 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 41999-12-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.83SSRLBL9-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.2930.891000.10511.720.5122339
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.291.321001.419.1

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 REPLACEMENTTHROUGHOUT7NN91.2930.89116150618999.960.142380.141270.16367RANDOM20.271
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_deg33.726
r_dihedral_angle_1_deg20.997
r_dihedral_angle_4_deg18.355
r_dihedral_angle_3_deg12.337
r_long_range_B_refined6.316
r_long_range_B_other6.005
r_scangle_other4.293
r_scbond_it2.984
r_scbond_other2.947
r_angle_refined_deg2.037
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.726
r_dihedral_angle_1_deg20.997
r_dihedral_angle_4_deg18.355
r_dihedral_angle_3_deg12.337
r_long_range_B_refined6.316
r_long_range_B_other6.005
r_scangle_other4.293
r_scbond_it2.984
r_scbond_other2.947
r_angle_refined_deg2.037
r_mcangle_other1.879
r_mcangle_it1.876
r_mcbond_it1.341
r_mcbond_other1.323
r_angle_other_deg1.193
r_chiral_restr0.121
r_bond_refined_d0.019
r_gen_planes_refined0.012
r_gen_planes_other0.003
r_bond_other_d0.001
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 Atoms3067
Nucleic Acid Atoms
Solvent Atoms589
Heterogen Atoms226

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
REFMACphasing