2BT8

Structure of the C-terminal receptor-binding domain of avian reovirus fibre sigmaC, space group P6322.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5100 MM TRIS-HCL PH 8.5, 1.5 M AMMONIUM SULPHATE, 12% GLYCEROL
Crystal Properties
Matthews coefficientSolvent content
5.377

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 75.598α = 90
b = 75.598β = 90
c = 243.139γ = 120
Symmetry
Space GroupP 63 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHTOROIDAL MIRROR2004-09-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
12.713099.80.088.28.81091061.56
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)
133.161000.262.99.2

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3121.27800388599.40.2030.1980.249RANDOM44.25
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]
3.021.513.02-4.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.544
r_dihedral_angle_3_deg18.418
r_dihedral_angle_4_deg16.068
r_scangle_it8.051
r_dihedral_angle_1_deg7.858
r_scbond_it5.245
r_mcangle_it3.569
r_mcbond_it1.948
r_angle_refined_deg1.731
r_nbtor_refined0.324
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.544
r_dihedral_angle_3_deg18.418
r_dihedral_angle_4_deg16.068
r_scangle_it8.051
r_dihedral_angle_1_deg7.858
r_scbond_it5.245
r_mcangle_it3.569
r_mcbond_it1.948
r_angle_refined_deg1.731
r_nbtor_refined0.324
r_nbd_refined0.232
r_symmetry_vdw_refined0.19
r_symmetry_hbond_refined0.183
r_xyhbond_nbd_refined0.165
r_chiral_restr0.112
r_bond_refined_d0.014
r_gen_planes_refined0.005
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_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms1260
Nucleic Acid Atoms
Solvent Atoms44
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing