3M5H

Crystal structure of a H7 influenza virus hemagglutinin complexed with 3SLN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1microbatch under oil7.229820% PEG 3350, 0.2 M magnesium chloride at pH 7.2 , microbatch under oil, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.9558.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.798α = 90
b = 116.698β = 90
c = 249.836γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR 2252008-11-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-BM1.0APS22-BM

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
12.73099.30.14624.35.85509154617
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.72.894.60.4861.75.5

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.73051770276998.490.216920.214390.26365RANDOM18.061
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]
4.360.18-4.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.749
r_dihedral_angle_4_deg16.715
r_dihedral_angle_3_deg15.623
r_dihedral_angle_1_deg5.114
r_scangle_it4.295
r_scbond_it2.528
r_mcangle_it1.258
r_angle_refined_deg0.974
r_mcbond_it0.593
r_chiral_restr0.062
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.749
r_dihedral_angle_4_deg16.715
r_dihedral_angle_3_deg15.623
r_dihedral_angle_1_deg5.114
r_scangle_it4.295
r_scbond_it2.528
r_mcangle_it1.258
r_angle_refined_deg0.974
r_mcbond_it0.593
r_chiral_restr0.062
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11359
Nucleic Acid Atoms
Solvent Atoms257
Heterogen Atoms259

Software

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