4TRO

Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with the active metabolite of isoniazid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.82938-10 % (v/v) 2-methyl-2,4-pentanediol, 0.1 M sodium citrate, 0.1 M Na HEPES
Crystal Properties
Matthews coefficientSolvent content
3.3563.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 97.434α = 90
b = 97.434β = 90
c = 139.752γ = 120
Symmetry
Space GroupP 62 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2012-12-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 10.98011SOLEILPROXIMA 1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.448.7299.60.05521.1110.777041
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.4899.20.71610.4

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 REPLACEMENTTHROUGHOUT1eny1.44073178385899.570.12290.121430.15127RANDOM31.764
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]
0.610.30.61-1.98
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free41.249
r_sphericity_bonded37.63
r_dihedral_angle_2_deg33.759
r_scbond_it23.874
r_scbond_other23.867
r_scangle_other22.377
r_dihedral_angle_4_deg17.008
r_long_range_B_other16.615
r_long_range_B_refined16.388
r_dihedral_angle_3_deg12.009
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free41.249
r_sphericity_bonded37.63
r_dihedral_angle_2_deg33.759
r_scbond_it23.874
r_scbond_other23.867
r_scangle_other22.377
r_dihedral_angle_4_deg17.008
r_long_range_B_other16.615
r_long_range_B_refined16.388
r_dihedral_angle_3_deg12.009
r_mcangle_other7.948
r_mcangle_it7.939
r_mcbond_it7.479
r_mcbond_other7.445
r_rigid_bond_restr6.535
r_dihedral_angle_1_deg5.691
r_angle_refined_deg2.174
r_angle_other_deg1.419
r_chiral_restr0.199
r_bond_refined_d0.021
r_gen_planes_refined0.01
r_bond_other_d0.004
r_gen_planes_other0.004
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1994
Nucleic Acid Atoms
Solvent Atoms266
Heterogen Atoms141

Software

Software
Software NamePurpose
REFMACrefinement
XSCALEdata scaling
XDSdata reduction