2W75

Structures of P. aeruginosa FpvA bound to heterologous pyoverdines: Apo-FpvA


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
3.9268.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 193.794α = 90
b = 129.526β = 130.57
c = 140.952γ = 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
12.910792.30.11.9253997
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)
12.93.0693.30.261.92

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 2O5P2.9107.21512552742920.2140.2120.254RANDOM9.32
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]
3.443.75-1.763.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.114
r_dihedral_angle_4_deg22.729
r_dihedral_angle_3_deg20.612
r_dihedral_angle_1_deg8.176
r_scangle_it3.652
r_scbond_it2.178
r_angle_refined_deg1.939
r_mcangle_it1.303
r_mcbond_it0.666
r_chiral_restr0.126
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.114
r_dihedral_angle_4_deg22.729
r_dihedral_angle_3_deg20.612
r_dihedral_angle_1_deg8.176
r_scangle_it3.652
r_scbond_it2.178
r_angle_refined_deg1.939
r_mcangle_it1.303
r_mcbond_it0.666
r_chiral_restr0.126
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_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 Atoms12108
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms98

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling