1RD8

Crystal Structure of the 1918 Human H1 Hemagglutinin Precursor (HA0)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5294sodium phosphate, potassium phosphate, sodium citrate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
3.968.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 190.529α = 90
b = 109.953β = 108.63
c = 136.238γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152003-02-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.984SSRLBL9-2

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
135096.40.1467.62.5513461
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)
133.07860.521.42.23368

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT349.39513454877225731000.3020.271280.269980.29522RANDOM40.312
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]
0.12-0.42-0.22-0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.609
r_scangle_it5.178
r_mcangle_it4.765
r_scbond_it3.353
r_mcbond_it2.468
r_angle_refined_deg1.844
r_angle_other_deg1.032
r_nbd_other0.253
r_nbd_refined0.24
r_symmetry_vdw_refined0.201
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.609
r_scangle_it5.178
r_mcangle_it4.765
r_scbond_it3.353
r_mcbond_it2.468
r_angle_refined_deg1.844
r_angle_other_deg1.032
r_nbd_other0.253
r_nbd_refined0.24
r_symmetry_vdw_refined0.201
r_symmetry_vdw_other0.199
r_xyhbond_nbd_refined0.181
r_nbtor_other0.096
r_chiral_restr0.095
r_bond_refined_d0.019
r_gen_planes_other0.01
r_gen_planes_refined0.007
r_bond_other_d0.003
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11865
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms217

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing