2BSF

Structure of the C-terminal receptor-binding domain of avian reovirus fibre sigmaC, Zn crystal form.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5100 MM TRIS-HCL PH 8.5, 1.5 M AMMONIUM SULPHATE, 12% GLYCEROL, 10 MM ZINC SULPHATE
Crystal Properties
Matthews coefficientSolvent content
3.20.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.777α = 90
b = 74.777β = 90
c = 74.639γ = 120
Symmetry
Space GroupP 3 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHTOROIDAL MIRROR2004-12-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM161.28191,1.15872, 1.28271, 1.28194ESRFBM16

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
12.13098.70.077.37.81423128.27
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)
12.12.2197.70.292.68

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 DIFFRACTIONMADTHROUGHOUT2.174.5412815141698.10.1670.1610.223RANDOM25.93
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]
0.970.490.97-1.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.205
r_dihedral_angle_4_deg23.996
r_dihedral_angle_3_deg13.922
r_dihedral_angle_1_deg7.995
r_scangle_it7.376
r_scbond_it5.314
r_mcangle_it3.356
r_mcbond_it2.142
r_angle_refined_deg1.75
r_nbtor_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.205
r_dihedral_angle_4_deg23.996
r_dihedral_angle_3_deg13.922
r_dihedral_angle_1_deg7.995
r_scangle_it7.376
r_scbond_it5.314
r_mcangle_it3.356
r_mcbond_it2.142
r_angle_refined_deg1.75
r_nbtor_refined0.299
r_nbd_refined0.197
r_symmetry_vdw_refined0.16
r_symmetry_hbond_refined0.154
r_xyhbond_nbd_refined0.131
r_chiral_restr0.122
r_bond_refined_d0.015
r_gen_planes_refined0.007
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 Atoms1326
Nucleic Acid Atoms
Solvent Atoms164
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SHELXDphasing