2QO1

2.6 Angstrom Crystal Structure of the Complex Between 11-(decyldithiocarbonyloxy)-undecanoic acid and Mycobacterium Tuberculosis FabH.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52931M NA/K TARTATE, 100MM NA HEPES BUFFER, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5451.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.411α = 90
b = 89.123β = 90
c = 233.29γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVRIGAKU VARIMAX CONFOCAL OPTICS2006-07-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-0071.5418

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
12.639.7393.20.1087.42.54224652093843.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.6998.80.244.12.842219

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 1HZP2.6152228920783207693.240.228650.221050.29801RANDOM40.48
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]
-0.54-0.220.76
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.025
r_dihedral_angle_4_deg18.352
r_dihedral_angle_3_deg16.231
r_dihedral_angle_1_deg5.468
r_angle_refined_deg1.099
r_scangle_it0.945
r_scbond_it0.587
r_mcangle_it0.451
r_nbtor_refined0.299
r_mcbond_it0.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.025
r_dihedral_angle_4_deg18.352
r_dihedral_angle_3_deg16.231
r_dihedral_angle_1_deg5.468
r_angle_refined_deg1.099
r_scangle_it0.945
r_scbond_it0.587
r_mcangle_it0.451
r_nbtor_refined0.299
r_mcbond_it0.26
r_symmetry_hbond_refined0.212
r_nbd_refined0.195
r_xyhbond_nbd_refined0.149
r_symmetry_vdw_refined0.13
r_chiral_restr0.07
r_bond_refined_d0.007
r_gen_planes_refined0.003
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 Atoms4805
Nucleic Acid Atoms
Solvent Atoms138
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
CNSrefinement
CrystalCleardata collection
d*TREKdata reduction
d*TREKdata scaling
AMoREphasing
CNSphasing