6GUG

Siderophore hydrolase EstB mutant S148A from Aspergillus fumigatus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1 M MES pH 6.0 1 M ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
2.5351.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.79α = 90
b = 92.36β = 90
c = 130.84γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2016-04-16MSINGLE 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
11.454595.80.0512.33.7113283
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)
11.451.5596.50.592.2

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 REPLACEMENTTHROUGHOUT6GUD1.4515107504565995.730.167140.16620.18511RANDOM22.899
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]
-0.231.45-1.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.48
r_sphericity_free16.085
r_dihedral_angle_4_deg14.317
r_dihedral_angle_3_deg9.924
r_dihedral_angle_1_deg5.102
r_sphericity_bonded4.559
r_long_range_B_refined1.511
r_long_range_B_other1.511
r_angle_refined_deg1.051
r_angle_other_deg0.865
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.48
r_sphericity_free16.085
r_dihedral_angle_4_deg14.317
r_dihedral_angle_3_deg9.924
r_dihedral_angle_1_deg5.102
r_sphericity_bonded4.559
r_long_range_B_refined1.511
r_long_range_B_other1.511
r_angle_refined_deg1.051
r_angle_other_deg0.865
r_scbond_it0.603
r_scbond_other0.601
r_scangle_other0.554
r_mcangle_it0.525
r_mcangle_other0.525
r_mcbond_it0.515
r_mcbond_other0.515
r_rigid_bond_restr0.477
r_chiral_restr0.056
r_bond_refined_d0.006
r_gen_planes_refined0.003
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 Atoms4401
Nucleic Acid Atoms
Solvent Atoms606
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing