5MRU

TetR(class A) in complex with 5a,6-anhydrotetracycline and magnesium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2932uL complex [10uL TetR(A) with 39.6 mg/ml TetR(A) + 50uL anTC (2mM in 200mM NaCl) + 0.25uL MgCl2 (3M) + 40uL H2O] + Reservoir 1uL (0.026mM (NH4)H2HPO4)
Crystal Properties
Matthews coefficientSolvent content
2.2846.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.669α = 90
b = 65.669β = 90
c = 98.556γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN 92mirror2008-05-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-0071.54178

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
12.50554.6598.20.1280.99812.374.87877-156.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.5052.6693.31.120.4441.022.9

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 REPLACEMENTTHROUGHOUT2vpr2.5554.65665873398.590.232410.228060.27132RANDOM62.846
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]
0.140.14-0.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.095
r_dihedral_angle_3_deg19.123
r_dihedral_angle_4_deg18.173
r_dihedral_angle_1_deg6.615
r_long_range_B_refined4.542
r_long_range_B_other4.446
r_mcangle_it2.603
r_mcangle_other2.601
r_scangle_other2.591
r_mcbond_it1.619
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.095
r_dihedral_angle_3_deg19.123
r_dihedral_angle_4_deg18.173
r_dihedral_angle_1_deg6.615
r_long_range_B_refined4.542
r_long_range_B_other4.446
r_mcangle_it2.603
r_mcangle_other2.601
r_scangle_other2.591
r_mcbond_it1.619
r_mcbond_other1.619
r_scbond_it1.57
r_scbond_other1.562
r_angle_refined_deg1.555
r_angle_other_deg0.88
r_chiral_restr0.084
r_bond_refined_d0.013
r_gen_planes_refined0.007
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 Atoms1264
Nucleic Acid Atoms
Solvent Atoms9
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing