6I9I

Rift valley fever virus Gn in complex with a neutralizing antibody fragment


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29820% w/v PEG 500, 0.1 M bis-Tris pH 6.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.59α = 81.01
b = 61.95β = 77.52
c = 78.91γ = 84.74
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2017-09-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9762DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.9823.696.20.0720.985.81.859882
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.982.0395.30.6510.671.1

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4J021.9823.659882314196.240.204780.202640.24343RANDOM46.972
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]
-2.4-0.770.971.740.280.86
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.078
r_dihedral_angle_4_deg17.18
r_dihedral_angle_3_deg13.681
r_dihedral_angle_1_deg6.719
r_long_range_B_refined5.027
r_long_range_B_other4.926
r_mcangle_it2.485
r_mcangle_other2.485
r_scangle_other2.26
r_mcbond_it1.471
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.078
r_dihedral_angle_4_deg17.18
r_dihedral_angle_3_deg13.681
r_dihedral_angle_1_deg6.719
r_long_range_B_refined5.027
r_long_range_B_other4.926
r_mcangle_it2.485
r_mcangle_other2.485
r_scangle_other2.26
r_mcbond_it1.471
r_mcbond_other1.471
r_angle_refined_deg1.422
r_scbond_it1.399
r_scbond_other1.395
r_angle_other_deg0.897
r_chiral_restr0.079
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7049
Nucleic Acid Atoms
Solvent Atoms442
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing