3TP3

Structure of HTH-type transcriptional regulator EthR, G106W mutant


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3146.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 119.66α = 90
b = 119.66β = 90
c = 33.71γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR591

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
11.8619.6723846

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 REPLACEMENTTHROUGHOUT1.8619.6719529106497.750.17980.177160.22996RANDOM20.267
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]
0.010.01-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.142
r_dihedral_angle_4_deg16.706
r_dihedral_angle_3_deg13.663
r_dihedral_angle_1_deg5.225
r_sphericity_free4.42
r_scangle_it3.823
r_scbond_it2.859
r_sphericity_bonded2.739
r_rigid_bond_restr2.418
r_mcangle_it1.718
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.142
r_dihedral_angle_4_deg16.706
r_dihedral_angle_3_deg13.663
r_dihedral_angle_1_deg5.225
r_sphericity_free4.42
r_scangle_it3.823
r_scbond_it2.859
r_sphericity_bonded2.739
r_rigid_bond_restr2.418
r_mcangle_it1.718
r_angle_refined_deg1.294
r_mcbond_it1.204
r_nbtor_refined0.301
r_symmetry_vdw_refined0.221
r_nbd_refined0.212
r_xyhbond_nbd_refined0.186
r_symmetry_hbond_refined0.17
r_chiral_restr0.091
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1520
Nucleic Acid Atoms
Solvent Atoms216
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement