6QJX

TetR(D) T103A mutant in complex with minocycline and magnesium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5295Precipitant: 0.1 M MES pH 6.5, 24% PEG 400, 70 mM MgCl2. Protein: 14.55 mg/mL protein in 100mM NaCl, 50 mM Tris buffer, pH 8.0, with 2mM MinoTc, 0.38 uL 3M MgCl2. Precipitant/protein 1/4.
Crystal Properties
Matthews coefficientSolvent content
2.2344.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.81α = 90
b = 67.81β = 90
c = 180.16γ = 90
Symmetry
Space GroupI 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX-225NULL2011-12-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.20.950000BESSY14.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.15793.90.04920.156.851194450
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.2395.90.546.7

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 REPLACEMENTTHROUGHOUT2TCT2.142.3610762114893.650.232740.227750.28008RANDOM53.701
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]
3.273.27-6.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.857
r_dihedral_angle_4_deg18.894
r_dihedral_angle_3_deg18.283
r_dihedral_angle_1_deg7.169
r_long_range_B_refined7.094
r_long_range_B_other7.091
r_mcangle_it4.503
r_mcangle_other4.501
r_scangle_other4.332
r_mcbond_it2.965
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.857
r_dihedral_angle_4_deg18.894
r_dihedral_angle_3_deg18.283
r_dihedral_angle_1_deg7.169
r_long_range_B_refined7.094
r_long_range_B_other7.091
r_mcangle_it4.503
r_mcangle_other4.501
r_scangle_other4.332
r_mcbond_it2.965
r_mcbond_other2.957
r_scbond_it2.737
r_scbond_other2.735
r_angle_refined_deg1.921
r_angle_other_deg1.411
r_chiral_restr0.085
r_bond_refined_d0.012
r_gen_planes_refined0.01
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 Atoms1555
Nucleic Acid Atoms
Solvent Atoms41
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing