4BG0

Crystal structure of complement factors H and FHL-1 binding protein BBH06 or CRASP-2 from Borrelia burgdorferi


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.2M SODIUM ACETATE, 0.1M TRIS PH 8.5, 30% PEG 2000MME
Crystal Properties
Matthews coefficientSolvent content
1.9637.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.48α = 90
b = 48.89β = 90
c = 44.31γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDRH-COATED TOROIDAL SI MIRROR2013-02-01MSINGLE 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
12.139.81000.0415.413.8120421.8
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)
12.12.211000.175.713.9

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 DIFFRACTIONSADTHROUGHOUTNONE2.133.231143757299.960.191730.189990.2261RANDOM36.909
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]
0.15-1.10.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.136
r_dihedral_angle_4_deg18.572
r_dihedral_angle_3_deg15.475
r_dihedral_angle_1_deg5.499
r_scbond_it3.727
r_mcangle_it3.64
r_mcbond_it2.554
r_mcbond_other2.554
r_angle_refined_deg1.435
r_angle_other_deg0.776
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.136
r_dihedral_angle_4_deg18.572
r_dihedral_angle_3_deg15.475
r_dihedral_angle_1_deg5.499
r_scbond_it3.727
r_mcangle_it3.64
r_mcbond_it2.554
r_mcbond_other2.554
r_angle_refined_deg1.435
r_angle_other_deg0.776
r_chiral_restr0.075
r_bond_refined_d0.014
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms1663
Nucleic Acid Atoms
Solvent Atoms77
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SHELXphasing