2XUZ

Crystal structure of the triscatecholate siderophore binding protein FeuA from Bacillus subtilis complexed with Ferri-Enterobactin


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2WHYPDB ENTRY 2WHY

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.2PROTEIN WAS CRYSTALLIZED FROM 34% (V/V) PEG 600, 100 MM PHOSPHATE-CITRATE, PH 5.20
Crystal Properties
Matthews coefficientSolvent content
1.8633.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.44α = 90
b = 63.56β = 100.65
c = 56.52γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2010-03-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.941.8399.10.0614.83.119907-321.445
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)
11.9297.70.492.53.1

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 2WHY1.941.8318136175499.040.189740.184660.2432RANDOM22.421
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]
2.191.4-2.460.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.378
r_dihedral_angle_3_deg13.293
r_dihedral_angle_4_deg10.05
r_dihedral_angle_1_deg5.007
r_scangle_it2.122
r_scbond_it1.307
r_angle_refined_deg1.213
r_angle_other_deg0.814
r_mcangle_it0.806
r_mcbond_it0.448
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.378
r_dihedral_angle_3_deg13.293
r_dihedral_angle_4_deg10.05
r_dihedral_angle_1_deg5.007
r_scangle_it2.122
r_scbond_it1.307
r_angle_refined_deg1.213
r_angle_other_deg0.814
r_mcangle_it0.806
r_mcbond_it0.448
r_mcbond_other0.098
r_chiral_restr0.063
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
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_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 Atoms2156
Nucleic Acid Atoms
Solvent Atoms148
Heterogen Atoms81

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing