1OFZ

Crystal structure of fungal lectin : six-bladed beta-propeller fold and novel fucose recognition mode for aleuria aurantia lectin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.52UL BUFFER (0.1 M SODIUM CACODYLATE PH 6.5, 0.2M MAGNESIUM ACETATE TETRAHYDRATE, 20% PEG 8000) PLUS 2UL OF LECTIN PROTEIN AT 10 MG/ML AND L-FUCOSE AT 137 UG/ML
Crystal Properties
Matthews coefficientSolvent content
2.232.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.969α = 90
b = 86.406β = 90.62
c = 77.849γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMULTILAYER2003-01-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.519.9696.80.0498.43.653457214.4
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)
11.51.5596.80.37418.42.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT1.519.9692216188496.80.1440.179RANDOM12.8
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.096
r_scangle_it2.956
r_scbond_it1.954
r_angle_refined_deg1.54
r_mcangle_it1.448
r_angle_other_deg1.439
r_mcbond_it0.858
r_symmetry_vdw_other0.289
r_nbd_other0.277
r_nbd_refined0.195
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.096
r_scangle_it2.956
r_scbond_it1.954
r_angle_refined_deg1.54
r_mcangle_it1.448
r_angle_other_deg1.439
r_mcbond_it0.858
r_symmetry_vdw_other0.289
r_nbd_other0.277
r_nbd_refined0.195
r_symmetry_hbond_refined0.185
r_xyhbond_nbd_refined0.18
r_symmetry_vdw_refined0.155
r_chiral_restr0.099
r_nbtor_other0.093
r_bond_other_d0.016
r_bond_refined_d0.014
r_gen_planes_refined0.008
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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 Atoms4742
Nucleic Acid Atoms
Solvent Atoms1166
Heterogen Atoms132

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
autoSHARPphasing