6BBW

Structure of the major pilin protein (T3.2) from Streptococcus pyogenes serotype GAS13637


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82910.2 M NH4H2PO4, 20% w/v PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.1845

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.05α = 90.77
b = 60.57β = 91.77
c = 72.79γ = 104.07
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 210r2014-09-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX10.9537Australian SynchrotronMX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.872.7496.40.0390.99919.73.947406
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.8495.40.2960.9373.9

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 REPLACEMENTTHROUGHOUT6BBT1.872.7445137226296.380.200220.19780.24873RANDOM24.855
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]
1.150.68-1.96-0.18-1.11-1.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.334
r_dihedral_angle_3_deg12.832
r_dihedral_angle_4_deg7.6
r_dihedral_angle_1_deg6.368
r_long_range_B_refined5.307
r_long_range_B_other4.87
r_scangle_other2.634
r_mcangle_it2.094
r_mcangle_other2.094
r_scbond_it1.632
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.334
r_dihedral_angle_3_deg12.832
r_dihedral_angle_4_deg7.6
r_dihedral_angle_1_deg6.368
r_long_range_B_refined5.307
r_long_range_B_other4.87
r_scangle_other2.634
r_mcangle_it2.094
r_mcangle_other2.094
r_scbond_it1.632
r_scbond_other1.632
r_angle_refined_deg1.376
r_mcbond_it1.32
r_mcbond_other1.319
r_angle_other_deg0.85
r_chiral_restr0.08
r_bond_refined_d0.008
r_gen_planes_refined0.005
r_bond_other_d0.002
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 Atoms4312
Nucleic Acid Atoms
Solvent Atoms586
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
BUSTERphasing