2X12

pH-induced modulation of Streptococcus parasanguinis adhesion by Fap1 fimbriae


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP0.1 M HEPES PH 8.0, 11% (W/V) PEG 6K, 10 MM SPERMINE-TETRA HCL HANGING DROP VAPOUR DIFFUSION
Crystal Properties
Matthews coefficientSolvent content
5.176

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.668α = 90
b = 108.668β = 90
c = 126.252γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2006-09-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
12.947.0499.80.1315.197.581956765.6
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)
12.93.061000.471.617.88

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 DIFFRACTIONSADTHROUGHOUTNONE2.938.40519543100399.8210.2130.2110.2505RANDOM36.212
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]
3.8951.9483.895-5.843
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.02
r_dihedral_angle_3_deg18.296
r_dihedral_angle_4_deg12.228
r_dihedral_angle_1_deg8.114
r_scangle_it3.157
r_scbond_it1.822
r_angle_refined_deg1.816
r_mcangle_it1.128
r_mcbond_it0.572
r_nbd_refined0.235
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.02
r_dihedral_angle_3_deg18.296
r_dihedral_angle_4_deg12.228
r_dihedral_angle_1_deg8.114
r_scangle_it3.157
r_scbond_it1.822
r_angle_refined_deg1.816
r_mcangle_it1.128
r_mcbond_it0.572
r_nbd_refined0.235
r_nbtor_refined0.203
r_xyhbond_nbd_refined0.173
r_symmetry_vdw_other0.158
r_mcbond_other0.113
r_chiral_restr0.087
r_bond_refined_d0.021
r_gen_planes_refined0.007
r_symmetry_vdw_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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_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 Atoms2988
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
autoSHARPphasing