6QHD

Lysine acetylated and tyrosine phosphorylated STAT3 in a complex with DNA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.2M Li2SO4, 0.1m Bis-Tris pH 7.0, 20% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
4.1370.19

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 175.491α = 90
b = 175.491β = 90
c = 79.078γ = 90
Symmetry
Space GroupP 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-09-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.97625ESRFID29

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (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
12.855099.70.09310.227.6243075956525
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.853.0298.40.6530.97

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT1BG12.855053803278199.970.296510.293910.34323RANDOM106.677
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]
4.464.46-8.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.16
r_dihedral_angle_3_deg21.668
r_dihedral_angle_4_deg18.995
r_long_range_B_refined8.149
r_long_range_B_other8.139
r_dihedral_angle_1_deg6.66
r_mcangle_it3.376
r_mcangle_other3.376
r_angle_refined_deg2.232
r_scangle_other2.061
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.16
r_dihedral_angle_3_deg21.668
r_dihedral_angle_4_deg18.995
r_long_range_B_refined8.149
r_long_range_B_other8.139
r_dihedral_angle_1_deg6.66
r_mcangle_it3.376
r_mcangle_other3.376
r_angle_refined_deg2.232
r_scangle_other2.061
r_mcbond_it1.862
r_mcbond_other1.861
r_angle_other_deg1.282
r_scbond_it1.086
r_scbond_other1.086
r_chiral_restr0.119
r_bond_refined_d0.019
r_gen_planes_refined0.01
r_bond_other_d0.003
r_gen_planes_other0.003
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 Atoms8628
Nucleic Acid Atoms732
Solvent Atoms89
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing