2EIG

Lotus tetragonolobus seed lectin (Isoform)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.62938% PEG 3350, 20% Isopropanol, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2344.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.892α = 90
b = 65.835β = 92
c = 102.537γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 130 mm2006-07-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLNLS BEAMLINE D03B-MX11.43LNLSD03B-MX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
1240.4299.40.0950.09510.83.661847
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.110.4590.4593.53.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT234.4658701312899.380.19140.188180.25083RANDOM22.56
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_2_deg35.503
r_dihedral_angle_4_deg17.811
r_dihedral_angle_3_deg16.802
r_dihedral_angle_1_deg11.401
r_scangle_it4.31
r_scbond_it2.985
r_angle_refined_deg2.201
r_mcangle_it1.801
r_mcbond_it1.112
r_angle_other_deg0.467
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.503
r_dihedral_angle_4_deg17.811
r_dihedral_angle_3_deg16.802
r_dihedral_angle_1_deg11.401
r_scangle_it4.31
r_scbond_it2.985
r_angle_refined_deg2.201
r_mcangle_it1.801
r_mcbond_it1.112
r_angle_other_deg0.467
r_nbtor_refined0.321
r_symmetry_vdw_refined0.307
r_nbd_refined0.269
r_symmetry_hbond_refined0.263
r_nbtor_other0.262
r_chiral_restr0.209
r_xyhbond_nbd_refined0.184
r_nbd_other0.164
r_mcbond_other0.129
r_symmetry_vdw_other0.108
r_metal_ion_refined0.106
r_bond_refined_d0.021
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7228
Nucleic Acid Atoms
Solvent Atoms598
Heterogen Atoms50

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing