2BS5

LECTIN FROM RALSTONIA SOLANACEARUM COMPLEXED WITH 2-FUCOSYLLACTOSE


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherCOMPLEX WITH SELENIO SUGAR (WATER, LIGAND REMOVED

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROPHANGING DROPS WITH 2.5 UL RSL AT 15MG/ML, 2 UL OF RESERVOIR SOLUTION (30% PEG 6000, 0.1M TRIS/HCL PH 8.2) AND 1 UL OF GLYCINE.
Crystal Properties
Matthews coefficientSolvent content
358

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.824α = 90
b = 76.824β = 90
c = 101.519γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2005-02-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.155.697.10.1114.15.2675623.9
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)
12.12.1596.50.462.84.8

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 REPLACEMENTTHROUGHOUTCOMPLEX WITH SELENIO SUGAR (WATER, LIGAND REMOVED2.155.646435319970.1860.1830.253RANDOM19.77
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]
-2-1-23.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.601
r_dihedral_angle_3_deg12.801
r_dihedral_angle_1_deg7.218
r_dihedral_angle_4_deg3.503
r_scangle_it2.722
r_angle_refined_deg1.876
r_scbond_it1.842
r_mcangle_it1.502
r_mcbond_it1.322
r_angle_other_deg0.858
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.601
r_dihedral_angle_3_deg12.801
r_dihedral_angle_1_deg7.218
r_dihedral_angle_4_deg3.503
r_scangle_it2.722
r_angle_refined_deg1.876
r_scbond_it1.842
r_mcangle_it1.502
r_mcbond_it1.322
r_angle_other_deg0.858
r_symmetry_vdw_other0.253
r_xyhbond_nbd_refined0.24
r_nbd_other0.209
r_symmetry_hbond_refined0.209
r_nbtor_refined0.18
r_nbd_refined0.16
r_symmetry_vdw_refined0.146
r_chiral_restr0.09
r_nbtor_other0.09
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms688
Nucleic Acid Atoms
Solvent Atoms76
Heterogen Atoms67

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing