4B0I

Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehydratase (FabA) mutant (H70N) from Pseudomonas aeruginosa in complex with 3-hydroxydecanoyl-N-acetyl cysteamine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.513% PEG MME 5000, 0.09 M LITHIUM SULPHATE, 0.1 M SODIUM CITRATE PH 4.5
Crystal Properties
Matthews coefficientSolvent content
2.6954.36

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 110.791α = 90
b = 169.686β = 90
c = 108.3γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2010-11-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
12.0354.15980.0615.234.564767-3
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)
12.032.1599.50.462.684.5

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 4FQ92.0354.15614873280980.173780.172020.20571RANDOM42.398
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]
2.171.92-4.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.84
r_dihedral_angle_4_deg16.979
r_dihedral_angle_3_deg15.551
r_dihedral_angle_1_deg8.499
r_scangle_it5.47
r_scbond_it3.662
r_mcangle_it2.096
r_mcbond_it1.37
r_angle_refined_deg1.275
r_angle_other_deg0.763
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.84
r_dihedral_angle_4_deg16.979
r_dihedral_angle_3_deg15.551
r_dihedral_angle_1_deg8.499
r_scangle_it5.47
r_scbond_it3.662
r_mcangle_it2.096
r_mcbond_it1.37
r_angle_refined_deg1.275
r_angle_other_deg0.763
r_mcbond_other0.546
r_chiral_restr0.077
r_gen_planes_refined0.014
r_bond_refined_d0.011
r_gen_planes_other0.002
r_bond_other_d0.001
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_mcangle_other
r_scbond_other
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 Atoms6490
Nucleic Acid Atoms
Solvent Atoms355
Heterogen Atoms95

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing