6R68

Crystal structure of transthyretin in complex with CHF4795, a flurbiprofen analogue


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72932.2 M ammonium sulfate, 0.1M KCl, 30 mM sodium phosphate, pH 7.0
Crystal Properties
Matthews coefficientSolvent content
2.3247.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.582α = 90
b = 85.072β = 90
c = 64.947γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-12-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.95372ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)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
11.4564.951000.090.0421.812.542661
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.451.531000.580.256.212.8

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 REPLACEMENTTHROUGHOUT1.4542.5740484213099.970.179110.178110.19823RANDOM14.011
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]
-0.17-0.180.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.856
r_dihedral_angle_4_deg17.488
r_dihedral_angle_3_deg12.811
r_dihedral_angle_1_deg7.198
r_long_range_B_refined6.404
r_long_range_B_other6.403
r_scangle_other4.539
r_scbond_it2.945
r_scbond_other2.944
r_mcangle_it2.576
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.856
r_dihedral_angle_4_deg17.488
r_dihedral_angle_3_deg12.811
r_dihedral_angle_1_deg7.198
r_long_range_B_refined6.404
r_long_range_B_other6.403
r_scangle_other4.539
r_scbond_it2.945
r_scbond_other2.944
r_mcangle_it2.576
r_mcangle_other2.576
r_angle_refined_deg1.925
r_mcbond_it1.654
r_mcbond_other1.654
r_angle_other_deg1.49
r_chiral_restr0.088
r_bond_refined_d0.015
r_gen_planes_refined0.012
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms1785
Nucleic Acid Atoms
Solvent Atoms168
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing