4UNZ

Structure of the A_Equine_Newmarket_2_93 H3 haemagglutinin in complex with 6SO4-Sialyl Lewis X


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4UNWPDB ENTRY 4UNW

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.5965.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.551α = 90
b = 125.751β = 90
c = 165.107γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2MMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I02DiamondI02

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
12.910098.70.0914.44.6459952
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)
12.9399.70.7424.7

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 4UNW2.9100.0443485233398.150.200880.198350.20.247970.25RANDOM73.963
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]
0.9-3.432.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.483
r_dihedral_angle_3_deg14.931
r_dihedral_angle_4_deg14.204
r_dihedral_angle_1_deg5.492
r_mcangle_it1.269
r_angle_refined_deg1.193
r_angle_other_deg0.917
r_scbond_it0.787
r_mcbond_it0.705
r_mcbond_other0.705
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11662
Nucleic Acid Atoms
Solvent Atoms42
Heterogen Atoms693

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing