1N46

CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16pH 6.0, temperature 100K
Crystal Properties
Matthews coefficientSolvent content
2.2144.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.918α = 90
b = 105.315β = 98.19
c = 55.988γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IICMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

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
12.23022969-3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT2.230-32296922969122696.660.195280.195280.191950.25621RANDOM27.999
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]
0.09-0.35-0.220.03
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it6.283
r_dihedral_angle_1_deg6.224
r_scbond_it4.14
r_mcangle_it2.879
r_angle_refined_deg2.178
r_mcbond_it1.591
r_angle_other_deg1.084
r_symmetry_vdw_refined0.341
r_symmetry_hbond_refined0.316
r_nbd_other0.254
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it6.283
r_dihedral_angle_1_deg6.224
r_scbond_it4.14
r_mcangle_it2.879
r_angle_refined_deg2.178
r_mcbond_it1.591
r_angle_other_deg1.084
r_symmetry_vdw_refined0.341
r_symmetry_hbond_refined0.316
r_nbd_other0.254
r_symmetry_vdw_other0.249
r_nbd_refined0.239
r_xyhbond_nbd_refined0.151
r_chiral_restr0.136
r_nbtor_other0.099
r_bond_refined_d0.026
r_gen_planes_refined0.009
r_gen_planes_other0.003
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3872
Nucleic Acid Atoms
Solvent Atoms114
Heterogen Atoms54

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement