8HJ6

Crystal structure of barley exohydrolase isoform ExoI E220A mutant


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherPDB 3WLI 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2771.7 M ammonium sulfate, 75 mM HEPES-NaOH buffer, pH 7, containing 7.5 mM sodium acetate and 1.2% (w/v) PEG 400
Crystal Properties
Matthews coefficientSolvent content
3.4964.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.233α = 90
b = 100.233β = 90
c = 183.174γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210rCOLLIMATING MIRROR2010-03-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX10.9537Australian SynchrotronMX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
11.7987.9395.30.99848.624.879237
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.791.840.998

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 REPLACEMENTTHROUGHOUT3WLI1.7987.9379237418695.30.143550.14160.18048RANDOM40.555
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]
1.531.53-3.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.229
r_dihedral_angle_4_deg17.16
r_dihedral_angle_3_deg12.751
r_dihedral_angle_1_deg7.57
r_long_range_B_refined7.229
r_long_range_B_other7.008
r_scangle_other5.543
r_scbond_it4.446
r_scbond_other4.43
r_mcangle_other2.966
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.229
r_dihedral_angle_4_deg17.16
r_dihedral_angle_3_deg12.751
r_dihedral_angle_1_deg7.57
r_long_range_B_refined7.229
r_long_range_B_other7.008
r_scangle_other5.543
r_scbond_it4.446
r_scbond_other4.43
r_mcangle_other2.966
r_mcangle_it2.965
r_mcbond_it2.628
r_mcbond_other2.505
r_angle_refined_deg2.429
r_angle_other_deg1.762
r_chiral_restr0.157
r_bond_refined_d0.029
r_gen_planes_refined0.015
r_bond_other_d0.002
r_gen_planes_other0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4592
Nucleic Acid Atoms
Solvent Atoms695
Heterogen Atoms159

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing