2W6T

Structures of P. aeruginosa FpvA bound to heterologous pyoverdines: FpvA-Pvd(DSM50106)-Fe complex


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
11.3M NAH2PO4, 0.1M MES, PH 6.5
Crystal Properties
Matthews coefficientSolvent content
3.8567.82

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 194.557α = 90
b = 129.126β = 131.65
c = 141.817γ = 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
12.910793.70.117.62.454303
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)
12.93.0694.20.382.32.4

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 2O5P2.910651513278593.40.2080.2050.263RANDOM16.71
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]
2.242.85-0.121.66
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.077
r_dihedral_angle_4_deg21.829
r_dihedral_angle_3_deg20.765
r_dihedral_angle_1_deg8.21
r_scangle_it3.421
r_scbond_it2.194
r_angle_refined_deg1.981
r_mcangle_it1.318
r_mcbond_it0.8
r_nbtor_refined0.319
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.077
r_dihedral_angle_4_deg21.829
r_dihedral_angle_3_deg20.765
r_dihedral_angle_1_deg8.21
r_scangle_it3.421
r_scbond_it2.194
r_angle_refined_deg1.981
r_mcangle_it1.318
r_mcbond_it0.8
r_nbtor_refined0.319
r_symmetry_vdw_refined0.243
r_nbd_refined0.241
r_xyhbond_nbd_refined0.171
r_symmetry_hbond_refined0.164
r_chiral_restr0.133
r_bond_refined_d0.019
r_gen_planes_refined0.007
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 Atoms12179
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms125

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling