4BNT

Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 2-(trifluoromethyl)-1H- benzimidazole at 2.3A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.2 M SODIUM MALONATE, 20% (W/V) PEG3350, 10 MM 2-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE, FINAL PROTEIN CONCENTRATION 5MG/ML
Crystal Properties
Matthews coefficientSolvent content
1.9135.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.18α = 90
b = 109.152β = 90
c = 145.194γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2012-03-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-3MAX III911-3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.329.0899.50.0914.54.338863-333.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.4299.80.483.54.2

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 4AFN CHAIN A2.329.136879194799.280.193590.191360.23623RANDOM38.876
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]
-0.1-3.053.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.104
r_dihedral_angle_4_deg15.242
r_dihedral_angle_3_deg14.86
r_dihedral_angle_1_deg5.27
r_mcangle_it4.453
r_scbond_it3.638
r_mcbond_it2.896
r_mcbond_other2.896
r_angle_refined_deg1.532
r_angle_other_deg1.385
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.104
r_dihedral_angle_4_deg15.242
r_dihedral_angle_3_deg14.86
r_dihedral_angle_1_deg5.27
r_mcangle_it4.453
r_scbond_it3.638
r_mcbond_it2.896
r_mcbond_other2.896
r_angle_refined_deg1.532
r_angle_other_deg1.385
r_chiral_restr0.083
r_bond_refined_d0.015
r_bond_other_d0.008
r_gen_planes_refined0.008
r_gen_planes_other0.006
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6883
Nucleic Acid Atoms
Solvent Atoms119
Heterogen Atoms26

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing