3EYM

Structure of Influenza Haemagglutinin in complex with an inhibitor of membrane fusion


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8293Ammonium citratre, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 160.465α = 90
b = 160.464β = 90
c = 176.548γ = 90
Symmetry
Space GroupP 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-09-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97565DiamondI03

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
12.812999.8104202103890
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.82.93100

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.819.93104202103890546299.70.197090.196560.21711RANDOM57.576
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]
0.190.19-0.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.345
r_dihedral_angle_4_deg19.858
r_dihedral_angle_3_deg16.239
r_dihedral_angle_1_deg5.898
r_scangle_it4.37
r_scbond_it2.956
r_mcangle_it1.85
r_angle_refined_deg1.473
r_mcbond_it1.345
r_symmetry_hbond_refined0.336
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.345
r_dihedral_angle_4_deg19.858
r_dihedral_angle_3_deg16.239
r_dihedral_angle_1_deg5.898
r_scangle_it4.37
r_scbond_it2.956
r_mcangle_it1.85
r_angle_refined_deg1.473
r_mcbond_it1.345
r_symmetry_hbond_refined0.336
r_nbtor_refined0.321
r_nbd_refined0.25
r_symmetry_vdw_refined0.247
r_xyhbond_nbd_refined0.177
r_chiral_restr0.097
r_bond_refined_d0.014
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11544
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms36

Software

Software
Software NamePurpose
ADSCdata collection
AMoREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling