8CN8

apo Pseudomonas aeruginosa FabF C164A mutant


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7OC0 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2980.20M ammonium formate and 31.2% PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.0439.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.837α = 90
b = 72.496β = 90
c = 139.592γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2021-08-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, DESY BEAMLINE P110.976246PETRA III, DESYP11

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.847.6396.80.0890.99612.77.2126727
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.8394.90.30.9494.96.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.847.67120077662996.650.143090.141320.17474RANDOM18.797
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]
0.1-0.11-0.380.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.214
r_dihedral_angle_4_deg16.212
r_dihedral_angle_3_deg13.794
r_dihedral_angle_1_deg7.096
r_long_range_B_refined5.377
r_long_range_B_other5.275
r_scangle_other4.163
r_scbond_it2.661
r_scbond_other2.661
r_mcangle_it2.266
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.214
r_dihedral_angle_4_deg16.212
r_dihedral_angle_3_deg13.794
r_dihedral_angle_1_deg7.096
r_long_range_B_refined5.377
r_long_range_B_other5.275
r_scangle_other4.163
r_scbond_it2.661
r_scbond_other2.661
r_mcangle_it2.266
r_mcangle_other2.266
r_angle_refined_deg1.664
r_mcbond_it1.589
r_mcbond_other1.589
r_angle_other_deg1.517
r_chiral_restr0.088
r_bond_refined_d0.012
r_gen_planes_refined0.009
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 Atoms12312
Nucleic Acid Atoms
Solvent Atoms1295
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing