2VPR

Tet repressor class H in complex with 5a,6- anhydrotetracycline-Mg


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.53.31 MG/ML TETR(H), 100 UL 2 MM ANTC,100 UL TETR(H),0.5 UL 3 M MGCL2, 20 % PEG1500, 0.1 M NAHEPES PH 7.5, 2 UL RESERVOIR LSG PLUS 2 UL PROTEIN
Crystal Properties
Matthews coefficientSolvent content
2.346

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.361α = 90
b = 108.744β = 90
c = 68.976γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2005-03-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X13EMBL/DESY, HAMBURGX13

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
12.550980.099.64.2766953.2
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)
12.52.54690.512.83.6

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2TCT2.4920689874199.70.2090.2010.285RANDOM34.87
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]
3.33-2.81-0.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.711
r_dihedral_angle_3_deg21.093
r_dihedral_angle_4_deg19.048
r_dihedral_angle_1_deg6.919
r_scangle_it2.33
r_angle_refined_deg1.576
r_scbond_it1.509
r_mcangle_it1.044
r_angle_other_deg1.003
r_mcbond_it0.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.711
r_dihedral_angle_3_deg21.093
r_dihedral_angle_4_deg19.048
r_dihedral_angle_1_deg6.919
r_scangle_it2.33
r_angle_refined_deg1.576
r_scbond_it1.509
r_mcangle_it1.044
r_angle_other_deg1.003
r_mcbond_it0.69
r_symmetry_vdw_refined0.365
r_nbd_refined0.247
r_symmetry_vdw_other0.213
r_nbtor_refined0.195
r_nbd_other0.187
r_xyhbond_nbd_refined0.126
r_symmetry_hbond_refined0.121
r_nbtor_other0.095
r_chiral_restr0.091
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1547
Nucleic Acid Atoms
Solvent Atoms18
Heterogen Atoms37

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing