4DJ6

Structure of the hemagglutinin from a highly pathogenic H7N7 influenza virus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1microbatch under oil829820 % PEG 8000 and 1 M lithium chloride, microbatch under oil, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.3563.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 201.949α = 90
b = 116.573β = 124.92
c = 117.32γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 300 mm plate2009-07-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-ID

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
12.650990.1413.21265871247213.62.6
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)
12.62.6998.20.4982.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.6149.85212472342198.990.205160.203470.23571RANDOM66.561
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]
-0.87-2.542.01-4.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.931
r_dihedral_angle_3_deg21.474
r_dihedral_angle_4_deg20.664
r_dihedral_angle_1_deg8.452
r_scangle_it6.956
r_scbond_it4.037
r_mcangle_it1.948
r_angle_refined_deg1.083
r_mcbond_it0.943
r_chiral_restr0.085
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.931
r_dihedral_angle_3_deg21.474
r_dihedral_angle_4_deg20.664
r_dihedral_angle_1_deg8.452
r_scangle_it6.956
r_scbond_it4.037
r_mcangle_it1.948
r_angle_refined_deg1.083
r_mcbond_it0.943
r_chiral_restr0.085
r_gen_planes_refined0.011
r_bond_refined_d0.009
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11407
Nucleic Acid Atoms
Solvent Atoms215
Heterogen Atoms182

Software

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