4CQV

Crystal structure of H5 (tyTy) Del133/Ile155Thr Mutant Haemagglutinin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BIS-TRIS PROPANE PH 7.5, 0.05 - 0.15 M K/NAPO4 (PH 7.0), 15-18% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.2545

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.407α = 90
b = 117.251β = 92.52
c = 101.003γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I03DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.8670.0398.30.088.83462682
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.863.01990.5223

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 REPLACEMENTTHROUGHOUTPDB ENTRY 4BGZ2.8670.1343919234198.150.197780.195290.24444RANDOM79.448
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]
5.45-4.35-2.81-2.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.649
r_dihedral_angle_3_deg14.083
r_dihedral_angle_4_deg11.846
r_dihedral_angle_1_deg5.37
r_mcangle_it2.256
r_scbond_it1.714
r_mcbond_it1.315
r_mcbond_other1.315
r_angle_refined_deg1.17
r_angle_other_deg0.764
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.649
r_dihedral_angle_3_deg14.083
r_dihedral_angle_4_deg11.846
r_dihedral_angle_1_deg5.37
r_mcangle_it2.256
r_scbond_it1.714
r_mcbond_it1.315
r_mcbond_other1.315
r_angle_refined_deg1.17
r_angle_other_deg0.764
r_chiral_restr0.061
r_bond_refined_d0.006
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11610
Nucleic Acid Atoms
Solvent Atoms224
Heterogen Atoms142

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
SCALAdata scaling
PHASERphasing