2W5N

Native structure of the GH93 alpha-L-arabinofuranosidase of Fusarium graminearum


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherFIRST MODEL FROM SELENOMET DATA

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.510% PEG8K 100MM TRIS PH 8.5 100MM MGCL2
Crystal Properties
Matthews coefficientSolvent content
2.4650.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.34α = 90
b = 90.49β = 90
c = 92.5γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2008-03-07MSINGLE WAVELENGTH
21x-rayCCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1
2SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
11.8546.2799.20.0812.33.5350972
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)
11.851.9596.30.392.93.2

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 REPLACEMENTTHROUGHOUTFIRST MODEL FROM SELENOMET DATA1.8546.27332861756990.170.1680.212RANDOM10.22
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]
-0.2-0.360.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.673
r_dihedral_angle_4_deg15.527
r_dihedral_angle_3_deg13.809
r_dihedral_angle_1_deg7.533
r_scangle_it2.893
r_angle_other_deg2.195
r_scbond_it1.95
r_angle_refined_deg1.502
r_mcangle_it1.225
r_mcbond_it0.776
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.673
r_dihedral_angle_4_deg15.527
r_dihedral_angle_3_deg13.809
r_dihedral_angle_1_deg7.533
r_scangle_it2.893
r_angle_other_deg2.195
r_scbond_it1.95
r_angle_refined_deg1.502
r_mcangle_it1.225
r_mcbond_it0.776
r_chiral_restr0.089
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_bond_other_d0.003
r_gen_planes_other0.003
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_mcbond_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 Atoms2888
Nucleic Acid Atoms
Solvent Atoms415
Heterogen Atoms20

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
AMoREphasing