2W77

Structures of P. aeruginosa FpvA bound to heterologous pyoverdines: FpvA-Pvd(Pfl18.1)-Fe complex


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2O5PPDB ENTRY 2O5P

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.9268.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 194.768α = 90
b = 130.02β = 130.92
c = 141.329γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
12.910796.50.17.73.257387
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)
12.93.0679.80.382.22.7

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 2O5P2.925.5754225289296.90.2050.2020.253RANDOM23.32
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]
0.861.59-0.231.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.526
r_dihedral_angle_4_deg21.117
r_dihedral_angle_3_deg20.657
r_dihedral_angle_1_deg7.892
r_scangle_it2.967
r_angle_refined_deg1.932
r_scbond_it1.872
r_mcangle_it1.298
r_mcbond_it0.738
r_nbtor_refined0.319
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.526
r_dihedral_angle_4_deg21.117
r_dihedral_angle_3_deg20.657
r_dihedral_angle_1_deg7.892
r_scangle_it2.967
r_angle_refined_deg1.932
r_scbond_it1.872
r_mcangle_it1.298
r_mcbond_it0.738
r_nbtor_refined0.319
r_symmetry_vdw_refined0.265
r_nbd_refined0.241
r_symmetry_hbond_refined0.241
r_xyhbond_nbd_refined0.158
r_chiral_restr0.127
r_bond_refined_d0.018
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms12180
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms125

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling