5MZS

Crystal structure of the ferric enterobactin receptor (PfeA) mutant (R480A_Q482A) from Pseudomonas aeruginosa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.5293PEG 8000, ADA, magnesium acetate
Crystal Properties
Matthews coefficientSolvent content
3.4564.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.23α = 90
b = 156.86β = 90
c = 76.58γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2016-04-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I240.96858DiamondI24

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
12.6776.5899.90.1050.99815.56.931598
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)
12.672.7299.91.1970.6621.46.11564

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 REPLACEMENTTHROUGHOUT5m9b2.6776.5830008154699.720.220210.217870.26597RANDOM85.326
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]
0.49-2.471.97
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.987
r_dihedral_angle_4_deg19.312
r_dihedral_angle_3_deg18.171
r_dihedral_angle_1_deg8.12
r_long_range_B_refined6.347
r_long_range_B_other6.347
r_scangle_other4.406
r_mcangle_it4.097
r_mcangle_other4.097
r_scbond_it2.909
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.987
r_dihedral_angle_4_deg19.312
r_dihedral_angle_3_deg18.171
r_dihedral_angle_1_deg8.12
r_long_range_B_refined6.347
r_long_range_B_other6.347
r_scangle_other4.406
r_mcangle_it4.097
r_mcangle_other4.097
r_scbond_it2.909
r_scbond_other2.908
r_mcbond_it2.835
r_mcbond_other2.834
r_angle_refined_deg1.473
r_angle_other_deg0.771
r_chiral_restr0.103
r_bond_refined_d0.012
r_gen_planes_refined0.01
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5418
Nucleic Acid Atoms
Solvent Atoms7
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing