Experiment: 8W48

 8W48

Neutron and X-ray joint structure of WT-TTR in complex with piceatannol


X-RAY DIFFRACTION - NEUTRON DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 8W43 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293Disodium malonate, 0.1M NaOAc pH 4.6
Crystal Properties
Matthews coefficientSolvent content
1.7529.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.67α = 90
b = 85.014β = 90
c = 65.353γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293PIXELDECTRIS EIGER X 16M2022-06-19MSINGLE WAVELENGTH
21neutron293DIFFRACTOMETERiBIX2022-05-13LLAUE
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-17A0.98Photon FactoryBL-17A
2SPALLATION SOURCEJ-PARC MLF BEAMLINE BL-032.8-5.7JPARC MLFBL-03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)Rrim I (All)Rpim I (All)CC (Half)R Split (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
11.1942.5199.80.040.0160.99923.86.378555
21.922.3398.80.1530.0620.99414.96.9719613
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)R Merge I (Observed)R-Sym I (Observed)Rrim I (All)Rpim I (All)CC (Half)R Split (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.191.230.8760.3520.7742.3
21.91.970.6460.3150.5562.7

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENT1.1942.5071.3678550392799.770.18040.17930.2018
NEUTRON DIFFRACTIONMOLECULAR REPLACEMENT1.921.7841957997798.870.17970.17830.2064
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]
RMS Deviations
KeyRefinement Restraint Deviation
f_dihedral_angle_d19.121
f_dihedral_angle_d19.121
f_angle_d0.917
f_angle_d0.917
f_chiral_restr0.096
f_chiral_restr0.096
f_bond_d0.029
f_bond_d0.029
f_plane_restr0.005
f_plane_restr0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1771
Nucleic Acid Atoms
Solvent Atoms102
Heterogen Atoms36