6GUN

Siderophore hydrolase EstB from Aspergillus nidulans


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1 M HEPES pH 7.0 20 % PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.2846.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.46α = 90
b = 72.05β = 111.97
c = 108.1γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2016-02-20MSINGLE 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
124597.10.05410382011
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)
122.198.40.5811.7

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 REPLACEMENTTHROUGHOUT6GUD21577699408996.930.196960.194980.23429RANDOM50.114
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]
-1.66-0.850.971.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.225
r_sphericity_free27.347
r_sphericity_bonded25.229
r_dihedral_angle_4_deg15.544
r_dihedral_angle_3_deg13.583
r_dihedral_angle_1_deg5.612
r_long_range_B_refined2.323
r_long_range_B_other2.189
r_mcangle_it1.279
r_mcangle_other1.279
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.225
r_sphericity_free27.347
r_sphericity_bonded25.229
r_dihedral_angle_4_deg15.544
r_dihedral_angle_3_deg13.583
r_dihedral_angle_1_deg5.612
r_long_range_B_refined2.323
r_long_range_B_other2.189
r_mcangle_it1.279
r_mcangle_other1.279
r_scangle_other1.019
r_mcbond_it0.859
r_mcbond_other0.859
r_angle_refined_deg0.761
r_scbond_it0.707
r_scbond_other0.707
r_angle_other_deg0.685
r_rigid_bond_restr0.172
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 Atoms9312
Nucleic Acid Atoms
Solvent Atoms482
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing