4UO5

Structure of the A_Canine_Colorado_17864_06 H3 haemagglutinin in complex with 3SLN


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
4.2671.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 167.166α = 90
b = 349.151β = 90
c = 96.668γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
12.747.8297.10.0619.22.8752512
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)
12.72.85980.613.32.8

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 4UO42.7174.5871451378996.50.198720.197070.22929RANDOM72.049
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]
3.37-3.950.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.23
r_dihedral_angle_3_deg16.427
r_dihedral_angle_4_deg12.668
r_dihedral_angle_1_deg5.429
r_mcangle_it2.247
r_scbond_it1.766
r_mcbond_it1.317
r_angle_refined_deg1.135
r_chiral_restr0.071
r_bond_refined_d0.005
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.23
r_dihedral_angle_3_deg16.427
r_dihedral_angle_4_deg12.668
r_dihedral_angle_1_deg5.429
r_mcangle_it2.247
r_scbond_it1.766
r_mcbond_it1.317
r_angle_refined_deg1.135
r_chiral_restr0.071
r_bond_refined_d0.005
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_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 Atoms11675
Nucleic Acid Atoms
Solvent Atoms122
Heterogen Atoms685

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing