4D53

Outer surface protein BB0689 from Borrelia burgdorferi


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.52.0 M AMMONIUM SULFATE, 0.1 M TRIS-HCL PH 8.5
Crystal Properties
Matthews coefficientSolvent content
3.766.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 92.21α = 90
b = 92.21β = 90
c = 96.13γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDRH-COATED TOROIDAL SI MIRROR2013-06-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-3MAX III911-3

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
11.8533.399.10.0314.44.3391062.1
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)
11.851.9596.60.193.84

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 DIFFRACTIONSADTHROUGHOUTNONE1.8533.2737122196698.790.180150.178240.21581RANDOM
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.629
r_dihedral_angle_4_deg17.488
r_dihedral_angle_3_deg13.8
r_long_range_B_other8.49
r_long_range_B_refined8.459
r_scangle_other6.928
r_dihedral_angle_1_deg6.01
r_scbond_it4.745
r_scbond_other4.743
r_mcangle_other3.479
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.629
r_dihedral_angle_4_deg17.488
r_dihedral_angle_3_deg13.8
r_long_range_B_other8.49
r_long_range_B_refined8.459
r_scangle_other6.928
r_dihedral_angle_1_deg6.01
r_scbond_it4.745
r_scbond_other4.743
r_mcangle_other3.479
r_mcangle_it3.466
r_mcbond_it2.77
r_mcbond_other2.742
r_angle_refined_deg1.974
r_angle_other_deg0.969
r_chiral_restr0.143
r_bond_refined_d0.022
r_gen_planes_refined0.01
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 Atoms2160
Nucleic Acid Atoms
Solvent Atoms144
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SHELXphasing