8SFB

Crystal structure of the engineered SsoPox variant IVA4


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29325% (w/v) PEG 8000 and Tris-HCl buffer (pH 8.5)
Crystal Properties
Matthews coefficientSolvent content
2.3447.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.47α = 90
b = 74.88β = 90
c = 137.55γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2017-08-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-B1.03321APS23-ID-B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (All)CC (Half)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
11.468.7899.60.033127.538.0565450
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.50.5440.922

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 REPLACEMENTTHROUGHOUT1.468.7862177327399.550.199980.198810.22258RANDOM28.108
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]
1.3-1.18-0.12
RMS Deviations
KeyRefinement Restraint Deviation
r_rigid_bond_restr16.433
r_dihedral_angle_3_deg13.007
r_long_range_B_refined9.032
r_long_range_B_other9.03
r_mcangle_it7.848
r_mcangle_other7.845
r_mcbond_it7.624
r_mcbond_other7.624
r_scangle_other7.492
r_scbond_it6.637
RMS Deviations
KeyRefinement Restraint Deviation
r_rigid_bond_restr16.433
r_dihedral_angle_3_deg13.007
r_long_range_B_refined9.032
r_long_range_B_other9.03
r_mcangle_it7.848
r_mcangle_other7.845
r_mcbond_it7.624
r_mcbond_other7.624
r_scangle_other7.492
r_scbond_it6.637
r_scbond_other6.636
r_dihedral_angle_1_deg6.358
r_dihedral_angle_2_deg1.984
r_angle_refined_deg1.048
r_angle_other_deg0.548
r_chiral_restr0.058
r_bond_other_d0.008
r_gen_planes_refined0.006
r_bond_refined_d0.005
r_gen_planes_other0.004
r_dihedral_angle_4_deg
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_scangle_it
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2501
Nucleic Acid Atoms
Solvent Atoms279
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing