4YIA

Structural mechanism of hormone release in thyroxine binding globulin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION290PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.4544.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.98α = 90
b = 56.07β = 90
c = 173.36γ = 90
Symmetry
Space GroupP 21 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2014-03-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.987SSRFBL17U

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
11.5826.5797.983.53.252812

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 REPLACEMENTTHROUGHOUT1.5826.5752812282097.980.205920.204660.22924RANDOM16.006
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]
3.04-1.16-1.88
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.366
r_dihedral_angle_3_deg12.57
r_dihedral_angle_4_deg10.143
r_dihedral_angle_1_deg6.301
r_long_range_B_refined5.213
r_long_range_B_other5.21
r_scangle_other3.387
r_scbond_it2.2
r_scbond_other2.2
r_angle_refined_deg2.199
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.366
r_dihedral_angle_3_deg12.57
r_dihedral_angle_4_deg10.143
r_dihedral_angle_1_deg6.301
r_long_range_B_refined5.213
r_long_range_B_other5.21
r_scangle_other3.387
r_scbond_it2.2
r_scbond_other2.2
r_angle_refined_deg2.199
r_mcangle_other1.981
r_mcangle_it1.98
r_mcbond_it1.303
r_mcbond_other1.298
r_angle_other_deg0.978
r_chiral_restr0.15
r_bond_refined_d0.023
r_gen_planes_refined0.013
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms2922
Nucleic Acid Atoms
Solvent Atoms197
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
PHASERphasing