5ZSN

Crystal structure of monkey TLR7 in complex with AAUUAA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293PEG4000, ammonium sulfate, sodium citrate pH 5.0, Tris-HCl pH 7.5 and NaCl
Crystal Properties
Matthews coefficientSolvent content
2.6653.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.448α = 90
b = 139.391β = 90
c = 149.579γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2017-07-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU1.0000SPring-8BL41XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.45099.913.16.776928
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.45

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 REPLACEMENTTHROUGHOUT2.449.2776928401899.870.20450.20240.24518RANDOM53.543
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]
-0.432.15-1.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.268
r_dihedral_angle_4_deg22.895
r_dihedral_angle_3_deg16.322
r_long_range_B_refined9.252
r_long_range_B_other9.252
r_scangle_other7.372
r_dihedral_angle_1_deg7.307
r_mcangle_it5.646
r_mcangle_other5.646
r_scbond_it4.908
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.268
r_dihedral_angle_4_deg22.895
r_dihedral_angle_3_deg16.322
r_long_range_B_refined9.252
r_long_range_B_other9.252
r_scangle_other7.372
r_dihedral_angle_1_deg7.307
r_mcangle_it5.646
r_mcangle_other5.646
r_scbond_it4.908
r_scbond_other4.908
r_mcbond_it3.889
r_mcbond_other3.889
r_angle_refined_deg1.365
r_angle_other_deg0.83
r_chiral_restr0.062
r_bond_refined_d0.009
r_gen_planes_refined0.006
r_bond_other_d0.001
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 Atoms12500
Nucleic Acid Atoms132
Solvent Atoms60
Heterogen Atoms326

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing