6GUR

Siderophore hydrolase EstB from Aspergillus fumigatus in complex with TAFC


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1 M MES pH 6.5 0.65 M ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
2.4549.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.74α = 90
b = 89.99β = 90
c = 129.81γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2016-06-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
12.14596.90.0610.83.437038
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)
12.12.297.70.4472.5

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 REPLACEMENTTHROUGHOUT6GUD2.11535075184696.570.200040.19810.23793RANDOM43.906
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]
-1.263.3-2.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.98
r_sphericity_free26.623
r_sphericity_bonded16.745
r_dihedral_angle_4_deg12.192
r_dihedral_angle_3_deg11.164
r_dihedral_angle_1_deg5.287
r_long_range_B_refined2.533
r_long_range_B_other2.392
r_mcangle_it1.257
r_mcangle_other1.257
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.98
r_sphericity_free26.623
r_sphericity_bonded16.745
r_dihedral_angle_4_deg12.192
r_dihedral_angle_3_deg11.164
r_dihedral_angle_1_deg5.287
r_long_range_B_refined2.533
r_long_range_B_other2.392
r_mcangle_it1.257
r_mcangle_other1.257
r_scangle_other1.071
r_angle_refined_deg0.87
r_mcbond_it0.856
r_mcbond_other0.854
r_scbond_it0.742
r_scbond_other0.736
r_angle_other_deg0.699
r_rigid_bond_restr0.184
r_chiral_restr0.033
r_bond_refined_d0.003
r_gen_planes_refined0.002
r_bond_other_d0.001
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_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4448
Nucleic Acid Atoms
Solvent Atoms175
Heterogen Atoms99

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing