1T6B

Crystal structure of B. anthracis Protective Antigen complexed with human Anthrax toxin receptor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP9300CHES buffer, PEG400, pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Crystal Properties
Matthews coefficientSolvent content
2.651

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.16α = 90
b = 94.118β = 90
c = 135.597γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC QUANTUM 3152004-04-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.892SSRLBL9-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.5300.17611.55.33997539917-4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.5999.90.009912.45.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.5303961037620199099.740.210090.207170.26572RANDOM22.665
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]
1.92-1.55-0.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.235
r_scangle_it4.166
r_scbond_it2.465
r_angle_refined_deg1.649
r_mcangle_it1.546
r_mcbond_it0.794
r_nbd_refined0.235
r_symmetry_vdw_refined0.204
r_symmetry_hbond_refined0.182
r_xyhbond_nbd_refined0.173
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.235
r_scangle_it4.166
r_scbond_it2.465
r_angle_refined_deg1.649
r_mcangle_it1.546
r_mcbond_it0.794
r_nbd_refined0.235
r_symmetry_vdw_refined0.204
r_symmetry_hbond_refined0.182
r_xyhbond_nbd_refined0.173
r_chiral_restr0.112
r_metal_ion_refined0.085
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6695
Nucleic Acid Atoms
Solvent Atoms139
Heterogen Atoms18

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing
REFMACrefinement