2QO0

Crystal structure of the complex between the A246F mutant of mycobacterium beta-ketoacyl-acyl carrier protein synthase III (FABH) and 11-(decyldithiocarbonyloxy)-undecanoic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.6293100MM NA CITRATE, PH 5.60, 10% ISOPROPANOL, 18% PEG-4K, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.8733.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.301α = 90
b = 93.052β = 90
c = 104.722γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVRIGAKU VARIMAX CONFOCAL OPTICS2006-12-20MSINGLE 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
11.8538.0299.80.09511.36.37469624688426.4
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)
1.851.9299.90.3145.56.174614

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 1HZP1.85254687746774471099.780.201250.194230.26396RANDOM22.898
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]
-1.61.65-0.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.291
r_dihedral_angle_4_deg17.944
r_dihedral_angle_3_deg15.472
r_scangle_it9.897
r_scbond_it8.492
r_dihedral_angle_1_deg6.241
r_mcangle_it5.921
r_mcbond_it4.865
r_angle_refined_deg1.222
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.291
r_dihedral_angle_4_deg17.944
r_dihedral_angle_3_deg15.472
r_scangle_it9.897
r_scbond_it8.492
r_dihedral_angle_1_deg6.241
r_mcangle_it5.921
r_mcbond_it4.865
r_angle_refined_deg1.222
r_nbtor_refined0.304
r_nbd_refined0.197
r_symmetry_vdw_refined0.177
r_symmetry_hbond_refined0.176
r_xyhbond_nbd_refined0.156
r_chiral_restr0.081
r_bond_refined_d0.009
r_gen_planes_refined0.004
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 Atoms4811
Nucleic Acid Atoms
Solvent Atoms320
Heterogen Atoms22

Software

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