4BO8

Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 1-(2-amino-4- phenylimidazol-1-yl)-3-(2-fluorophenyl)urea at 2.7A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.50.1 M SODIUM CACODYLATE PH 6.5, 0.2 M SODIUM CHLORIDE, 2 M AMMONIUM SULPHATE, 1MM 1-(2-AMINO- 4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA, FINAL PROTEIN CONCENTRATION 5 MG/ML
Crystal Properties
Matthews coefficientSolvent content
1.9336.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.06α = 90
b = 108.57β = 90
c = 147.78γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rSAGITALLY FOCUSING GE(220) AND A MULTILAYER2012-10-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
12.737.0896.20.186.24.223723-321.8
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)
12.72.8599.70.492.94.1

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 4BNW2.737.1122484118695.960.254540.25210.30093RANDOM29.599
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]
1.58-1.17-0.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.857
r_dihedral_angle_4_deg19.564
r_dihedral_angle_3_deg14.754
r_dihedral_angle_1_deg5.382
r_angle_refined_deg1.457
r_angle_other_deg1.248
r_chiral_restr0.065
r_bond_refined_d0.011
r_bond_other_d0.006
r_gen_planes_refined0.006
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.857
r_dihedral_angle_4_deg19.564
r_dihedral_angle_3_deg14.754
r_dihedral_angle_1_deg5.382
r_angle_refined_deg1.457
r_angle_other_deg1.248
r_chiral_restr0.065
r_bond_refined_d0.011
r_bond_other_d0.006
r_gen_planes_refined0.006
r_gen_planes_other0.004
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
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 Atoms6906
Nucleic Acid Atoms
Solvent Atoms52
Heterogen Atoms51

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing