4BNW

Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with an unknown ligand at 1. 6A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
170.24M SODIUM MALONATE PH 7.0, 20% (W/V) PEG3350, 371 MG/L UNKNOWN LIGAND, FINAL PROTEIN CONCENTRATION 6.7 MG/ML
Crystal Properties
Matthews coefficientSolvent content
1.8935.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.95α = 90
b = 107.98β = 90
c = 146.13γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2012-09-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.630.0499.80.0616.24.7113097-316.2
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)
11.61.631000.582.84.8

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 4BNU1.629.96107291571599.730.179310.177740.20922RANDOM25.117
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]
0.3-0.510.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.005
r_dihedral_angle_4_deg15.588
r_dihedral_angle_3_deg13.585
r_dihedral_angle_1_deg6.075
r_scbond_it3.823
r_mcangle_it3.523
r_mcbond_it2.418
r_mcbond_other2.417
r_angle_refined_deg2.003
r_angle_other_deg1.888
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.005
r_dihedral_angle_4_deg15.588
r_dihedral_angle_3_deg13.585
r_dihedral_angle_1_deg6.075
r_scbond_it3.823
r_mcangle_it3.523
r_mcbond_it2.418
r_mcbond_other2.417
r_angle_refined_deg2.003
r_angle_other_deg1.888
r_chiral_restr0.116
r_bond_refined_d0.02
r_bond_other_d0.012
r_gen_planes_refined0.012
r_gen_planes_other0.008
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 Atoms7116
Nucleic Acid Atoms
Solvent Atoms396
Heterogen Atoms37

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing