1Z7J

Human transthyretin (also called prealbumin) complex with 3, 3',5,5'-tetraiodothyroacetic acid (t4ac)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2ROXDIMER GENERATED FROM PDB ENTRY 2ROX STRUCTURE WITH ONLY PROTEIN ATOMS FROM RESIDUES 10-125 INCLUDED

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.527748% ammonium sulfate, 0.l M phosphate buffer, pH 5.50, VAPOR DIFFUSION, HANGING DROP, temperature 4.0K
Crystal Properties
Matthews coefficientSolvent content
2.2641.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.462α = 90
b = 85.858β = 90
c = 65.443γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATERIGAKU RAXIS IICOLLIMATOR1999-01-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.243.46194.50.058715.27773.4511346123.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.373.70.0612.442.37

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUTDIMER GENERATED FROM PDB ENTRY 2ROX STRUCTURE WITH ONLY PROTEIN ATOMS FROM RESIDUES 10-125 INCLUDED2.214.8721022895378.90.1730.1730.217RANDOM32.5
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
c_dihedral_angle_d24.9
c_scbond_it7.55
c_scangle_it6.37
c_mcangle_it2.55
c_mcbond_it1.52
c_angle_deg1.2
c_improper_angle_d0.73
c_bond_d0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1807
Nucleic Acid Atoms
Solvent Atoms86
Heterogen Atoms44

Software

Software
Software NamePurpose
SCALEPACKdata scaling
CNSrefinement
CNSphasing