8F70

Identification of an Immunodominant region on a Group A Streptococcus T-antigen Reveals Temperature-Dependent Motion in Pili


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2910.12M 1,6-Hexanediol, 0.12M 1-Butanol, 0.12M 1,2-Propanediol, 0.12M 2-Propanol, 0.12M 1,4-Butanediol, 0.12M 1,3-Propanediol, 0.1M Sodium HEPES, 0.1M MOPS (acid), 20% v/v Ethylene glycol, 10 % w/v PEG 8000
Crystal Properties
Matthews coefficientSolvent content
2.4549.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 34.294α = 90
b = 46.976β = 90.12
c = 380.633γ = 90
Symmetry
Space GroupI 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110PIXELDECTRIS EIGER X 16M2018-07-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX20.95374Australian SynchrotronMX2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
12.2947.5899.40.1540.170.0710.9937.25.327529
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.292.37951.091.2060.5060.7145.2

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 REPLACEMENTTHROUGHOUT6N0A2.2947.5826169135799.360.192610.189450.25366RANDOM36.739
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]
2.29-0.241.2-3.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.215
r_dihedral_angle_4_deg14.337
r_dihedral_angle_3_deg13.634
r_dihedral_angle_1_deg7.554
r_long_range_B_refined7.282
r_long_range_B_other7.253
r_scangle_other5.593
r_mcangle_other4.363
r_mcangle_it4.362
r_scbond_it3.469
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.215
r_dihedral_angle_4_deg14.337
r_dihedral_angle_3_deg13.634
r_dihedral_angle_1_deg7.554
r_long_range_B_refined7.282
r_long_range_B_other7.253
r_scangle_other5.593
r_mcangle_other4.363
r_mcangle_it4.362
r_scbond_it3.469
r_scbond_other3.464
r_mcbond_it2.821
r_mcbond_other2.815
r_angle_refined_deg1.489
r_angle_other_deg1.22
r_chiral_restr0.055
r_bond_refined_d0.007
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4303
Nucleic Acid Atoms
Solvent Atoms213
Heterogen Atoms2

Software

Software
Software NamePurpose
XDSdata reduction
Aimlessdata scaling
PHASERphasing
REFMACrefinement