2H77

Crystal structure of human TR alpha bound T3 in monoclinic space group


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.22981.0 M sodium cacodylate and 0.1M sodium acetate threehydrate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
4.3371.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 117.569α = 90
b = 80.626β = 121.09
c = 62.614γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMirrors2004-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.3362.994860.0860.0867.71.8184681846822
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.332.46900.3830.38321.72807

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT2.3332.22184681846794285.90.190.190.1870.238RANDOM51.043
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]
0.01-0.03-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.016
r_dihedral_angle_3_deg19.904
r_dihedral_angle_4_deg18.924
r_dihedral_angle_1_deg7.528
r_scangle_it4.934
r_scbond_it3.347
r_angle_refined_deg2.617
r_mcangle_it2.066
r_mcbond_it1.264
r_symmetry_hbond_refined0.372
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.016
r_dihedral_angle_3_deg19.904
r_dihedral_angle_4_deg18.924
r_dihedral_angle_1_deg7.528
r_scangle_it4.934
r_scbond_it3.347
r_angle_refined_deg2.617
r_mcangle_it2.066
r_mcbond_it1.264
r_symmetry_hbond_refined0.372
r_nbtor_refined0.296
r_xyhbond_nbd_refined0.246
r_nbd_refined0.224
r_symmetry_vdw_refined0.22
r_chiral_restr0.154
r_bond_refined_d0.027
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2047
Nucleic Acid Atoms
Solvent Atoms70
Heterogen Atoms23

Software

Software
Software NamePurpose
SCALAdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
MAR345data collection
CCP4data scaling