2QNZ

Crystal structure of the complex between the mycobacterium beta-ketoacyl-acyl carrier protein synthase III (FABH) and SS-(2-hydroxyethyl)-O-decyl ester carbono(dithioperoxoic) acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.629350MM SODIUM ACETATE, 2.4M SODIUM FORMATE, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3447.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.03α = 90
b = 88.85β = 90
c = 229.74γ = 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 OPTICS2005-10-28MSINGLE 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
12.348.8899.30.08919.612.43314453122831.6
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)
2.32.3896.70.2069.57.983089

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 1HZP2.314.813111331099311599.960.169590.163830.22236RANDOM28.921
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]
0.81-0.59-0.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.577
r_dihedral_angle_4_deg18.516
r_dihedral_angle_3_deg14.229
r_scangle_it5.754
r_dihedral_angle_1_deg5.58
r_scbond_it4.558
r_mcangle_it2.523
r_mcbond_it1.464
r_angle_refined_deg1.108
r_nbtor_refined0.297
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.577
r_dihedral_angle_4_deg18.516
r_dihedral_angle_3_deg14.229
r_scangle_it5.754
r_dihedral_angle_1_deg5.58
r_scbond_it4.558
r_mcangle_it2.523
r_mcbond_it1.464
r_angle_refined_deg1.108
r_nbtor_refined0.297
r_nbd_refined0.185
r_symmetry_hbond_refined0.152
r_symmetry_vdw_refined0.15
r_xyhbond_nbd_refined0.111
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 Atoms4871
Nucleic Acid Atoms
Solvent Atoms367
Heterogen Atoms60

Software

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