4BO7

Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with N-(2,3-dihydro-1H-inden- 5-yl)tetrazolo(1,5-b)pyridazin-6-amine at 2.6A resolution


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4BNWPDB ENTRY 4BNW

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
124% (W/V) PEG1500, 20% (W/V) GLYCEROL, 1 MM N-(2,3-DIHYDRO-1H-INDEN-5-YL)TETRAZOLO[1,5-B] PYRIDAZIN-6-AMINE, FINAL PROTEIN CONCENTRATION 6.7 MG/ML
Crystal Properties
Matthews coefficientSolvent content
1.9536.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.21α = 90
b = 109.46β = 90
c = 147.46γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDSAGITALLY 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
12.637.2698.70.1211.34.327396-324
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)
12.62.74970.513.14.2

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 4BNW2.637.2925985136798.370.200090.197180.25573RANDOM36.126
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]
-0.44-1.732.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.583
r_dihedral_angle_4_deg18.091
r_dihedral_angle_3_deg15.728
r_dihedral_angle_1_deg5.448
r_mcangle_it4.508
r_scbond_it3.035
r_mcbond_it2.691
r_mcbond_other2.691
r_angle_refined_deg1.436
r_angle_other_deg1.269
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.583
r_dihedral_angle_4_deg18.091
r_dihedral_angle_3_deg15.728
r_dihedral_angle_1_deg5.448
r_mcangle_it4.508
r_scbond_it3.035
r_mcbond_it2.691
r_mcbond_other2.691
r_angle_refined_deg1.436
r_angle_other_deg1.269
r_chiral_restr0.071
r_bond_refined_d0.013
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 Atoms6889
Nucleic Acid Atoms
Solvent Atoms91
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing