2VGA

The structure of Vaccinia virus A41


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.2 M POTASSIUM FLUORIDE, 20 % POLYETHYLENE GLYCOL 3350.
Crystal Properties
Matthews coefficientSolvent content
2.3447.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.608α = 90
b = 60.839β = 91.04
c = 50.407γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.93099.90.0825.77.717533
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)
11.9299.80.882.47

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 DIFFRACTIONMADTHROUGHOUTNONE1.950.3815741177899.90.20.1940.249RANDOM27.02
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]
-2.38-1.372.88-0.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.743
r_dihedral_angle_3_deg14.935
r_dihedral_angle_4_deg13.51
r_dihedral_angle_1_deg8.601
r_scangle_it5.743
r_scbond_it4.653
r_mcangle_it3.078
r_mcbond_it2.657
r_angle_refined_deg1.533
r_angle_other_deg1.115
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.743
r_dihedral_angle_3_deg14.935
r_dihedral_angle_4_deg13.51
r_dihedral_angle_1_deg8.601
r_scangle_it5.743
r_scbond_it4.653
r_mcangle_it3.078
r_mcbond_it2.657
r_angle_refined_deg1.533
r_angle_other_deg1.115
r_symmetry_hbond_refined0.268
r_symmetry_vdw_other0.226
r_xyhbond_nbd_refined0.206
r_chiral_restr0.203
r_nbd_refined0.2
r_nbd_other0.198
r_nbtor_refined0.18
r_symmetry_vdw_refined0.166
r_nbtor_other0.085
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms1551
Nucleic Acid Atoms
Solvent Atoms160
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SHELXDphasing