2NTJ

Mycobacterium tuberculosis InhA bound with PTH-NAD adduct


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.528912% MDP, 4% DMSO, 0.1M Hepes, 0.025M Sodium Citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
3.7867.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.592α = 90
b = 100.521β = 90
c = 186.499γ = 90
Symmetry
Space GroupI 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray121IMAGE PLATERIGAKU RAXISMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.541

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.55099.60.1540.1019.693.4301563003511
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.591000.9910.1451.453.42980

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 1ENY2.519.9928424152299.530.218930.21630.26771RANDOM33.562
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]
0.120.22-0.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.73
r_dihedral_angle_4_deg21.911
r_dihedral_angle_3_deg20.218
r_dihedral_angle_1_deg7.24
r_scangle_it3.1
r_angle_refined_deg2.139
r_scbond_it1.928
r_mcangle_it1.18
r_mcbond_it0.702
r_nbtor_refined0.325
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.73
r_dihedral_angle_4_deg21.911
r_dihedral_angle_3_deg20.218
r_dihedral_angle_1_deg7.24
r_scangle_it3.1
r_angle_refined_deg2.139
r_scbond_it1.928
r_mcangle_it1.18
r_mcbond_it0.702
r_nbtor_refined0.325
r_chiral_restr0.289
r_nbd_refined0.267
r_symmetry_vdw_refined0.255
r_symmetry_hbond_refined0.206
r_xyhbond_nbd_refined0.147
r_bond_refined_d0.015
r_gen_planes_refined0.01
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3988
Nucleic Acid Atoms
Solvent Atoms83
Heterogen Atoms110

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata collection
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing