7OC0

Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4JB6 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP298G3XDA2
Crystal Properties
Matthews coefficientSolvent content
2.244.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.709α = 90
b = 84.054β = 90
c = 137.715γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2019-06-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX IV BEAMLINE BioMAX0.91840MAX IVBioMAX

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
11.7848.585.60.0518.85.863035
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)
11.781.840.36

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 REPLACEMENTTHROUGHOUT4JB61.7848.559812315985.360.156010.154360.18767RANDOM24.099
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]
-0.010.04-0.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.734
r_dihedral_angle_4_deg16.444
r_dihedral_angle_3_deg12.375
r_long_range_B_refined8.096
r_long_range_B_other8.08
r_scangle_other7.342
r_dihedral_angle_1_deg5.689
r_scbond_it5.422
r_scbond_other5.422
r_mcangle_it3.423
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.734
r_dihedral_angle_4_deg16.444
r_dihedral_angle_3_deg12.375
r_long_range_B_refined8.096
r_long_range_B_other8.08
r_scangle_other7.342
r_dihedral_angle_1_deg5.689
r_scbond_it5.422
r_scbond_other5.422
r_mcangle_it3.423
r_mcangle_other3.423
r_mcbond_it2.797
r_mcbond_other2.797
r_angle_refined_deg1.203
r_angle_other_deg1.099
r_chiral_restr0.079
r_bond_refined_d0.006
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6068
Nucleic Acid Atoms
Solvent Atoms500
Heterogen Atoms51

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
SCALAdata scaling