5L2D

Streptococcal surface adhesin - CshA NR2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP291.150.2 M Na/K tartrate, MMT buffer [DL-malic acid, MES and Tris base in the molar ratios 1:2:2] (pH 5.0), 22% PEG 3350.

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 173.929α = 90
b = 173.929β = 90
c = 104.071γ = 120
Symmetry
Space GroupP 62 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2012-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.920DiamondI04-1

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
12.6661.011000.10719.816.827284
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)
12.662.81001.4772.116.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT2.6661.0125890136899.970.204350.201310.26353RANDOM66.933
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]
-1.21-0.6-1.213.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.814
r_dihedral_angle_4_deg19.241
r_dihedral_angle_3_deg18.143
r_long_range_B_refined11.397
r_long_range_B_other11.396
r_scangle_other8.761
r_dihedral_angle_1_deg8.576
r_mcangle_it8.107
r_mcangle_other8.106
r_scbond_it5.867
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.814
r_dihedral_angle_4_deg19.241
r_dihedral_angle_3_deg18.143
r_long_range_B_refined11.397
r_long_range_B_other11.396
r_scangle_other8.761
r_dihedral_angle_1_deg8.576
r_mcangle_it8.107
r_mcangle_other8.106
r_scbond_it5.867
r_scbond_other5.866
r_mcbond_it5.479
r_mcbond_other5.429
r_angle_refined_deg1.826
r_angle_other_deg0.867
r_chiral_restr0.095
r_bond_refined_d0.015
r_gen_planes_refined0.008
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 Atoms3647
Nucleic Acid Atoms
Solvent Atoms2
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing