4BO6

Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 2,3-dihydroindol-1-yl-(2- thiophen-3-yl-1,3-thiazol-4-yl)methanone at 2.8A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
170.24 M SODIUM MALONATE PH 7.0, 20% (W/V) PEG3350, 1 MM 2,3-DIHYDROINDOL-1-YL-(2-THIOPHEN- 3-YL-1,3-THIAZOL-4-YL)METHANONE, FINAL PROTEIN CONCENTRATION 5 MG/ML
Crystal Properties
Matthews coefficientSolvent content
1.9536.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.49α = 90
b = 108.86β = 90
c = 147.4γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2012-09-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-2MAX III911-2

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
12.815.9388.20.110.54.419603-334.7
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)
12.82.9779.90.43.74.6

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 4BNW, LIGAND-FREE2.815.941860596587.520.199680.196790.25537RANDOM38.305
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]
-1.2-1.93.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.206
r_dihedral_angle_3_deg14.327
r_dihedral_angle_4_deg14.272
r_dihedral_angle_1_deg5.727
r_mcangle_it4.109
r_scbond_it2.559
r_mcbond_it2.445
r_mcbond_other2.445
r_angle_refined_deg1.397
r_angle_other_deg1.213
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.206
r_dihedral_angle_3_deg14.327
r_dihedral_angle_4_deg14.272
r_dihedral_angle_1_deg5.727
r_mcangle_it4.109
r_scbond_it2.559
r_mcbond_it2.445
r_mcbond_other2.445
r_angle_refined_deg1.397
r_angle_other_deg1.213
r_chiral_restr0.065
r_bond_refined_d0.011
r_bond_other_d0.006
r_gen_planes_refined0.006
r_gen_planes_other0.005
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 Atoms6958
Nucleic Acid Atoms
Solvent Atoms25
Heterogen Atoms42

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing