2O5P

Crystal structure of the full length ferric pyoverdine outer membrane receptor FpvA of Pseudomonas aeruginosa in its apo form


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2IAHPDB ENTRY 2iah

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52980.1 M MES, 1.3-1.4 M Na2HPO4, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.7266.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 189.88α = 90
b = 128.78β = 130.55
c = 139.15γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.975650ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.7730.4797.5813.73.9363018-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.772.9283.739.12.72.677865

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 2iah2.7730.4759777319597.510.209760.20770.24724RANDOM40.538
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]
1.081.44-0.170.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.694
r_dihedral_angle_4_deg19.745
r_dihedral_angle_3_deg19.414
r_dihedral_angle_1_deg6.958
r_scangle_it2.058
r_angle_refined_deg1.388
r_scbond_it1.258
r_mcangle_it0.798
r_mcbond_it0.458
r_nbtor_refined0.312
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.694
r_dihedral_angle_4_deg19.745
r_dihedral_angle_3_deg19.414
r_dihedral_angle_1_deg6.958
r_scangle_it2.058
r_angle_refined_deg1.388
r_scbond_it1.258
r_mcangle_it0.798
r_mcbond_it0.458
r_nbtor_refined0.312
r_symmetry_vdw_refined0.248
r_nbd_refined0.222
r_symmetry_hbond_refined0.159
r_xyhbond_nbd_refined0.144
r_chiral_restr0.096
r_bond_refined_d0.011
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12110
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms74

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
XDSdata reduction
SCALAdata scaling
MOLREPphasing