4CSD

Structure of Monomeric Ralstonia solanacearum lectin


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BT9PDB ENTRY 2BT9

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.1 M TRIS HYDROCHLORIDE PH 8.5, 2M AMMONIUM SULFATE
Crystal Properties
Matthews coefficientSolvent content
1.8132.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.42α = 90
b = 75.91β = 102.23
c = 85.78γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2012-09-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 1SOLEILPROXIMA 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
11.3541.9299.10.0414.83.2990182
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)
11.351.4295.50.155.62.8

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2BT91.3541.9294040495199.060.117210.115550.14875RANDOM
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_deg34.739
r_sphericity_free26.233
r_dihedral_angle_3_deg12.13
r_rigid_bond_restr7.783
r_sphericity_bonded7.568
r_dihedral_angle_1_deg7.444
r_dihedral_angle_4_deg4.385
r_long_range_B_refined3.801
r_long_range_B_other3.114
r_angle_other_deg2.504
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.739
r_sphericity_free26.233
r_dihedral_angle_3_deg12.13
r_rigid_bond_restr7.783
r_sphericity_bonded7.568
r_dihedral_angle_1_deg7.444
r_dihedral_angle_4_deg4.385
r_long_range_B_refined3.801
r_long_range_B_other3.114
r_angle_other_deg2.504
r_mcangle_other2.345
r_mcangle_it2.335
r_scangle_other2.268
r_mcbond_it2.003
r_mcbond_other1.977
r_scbond_it1.905
r_scbond_other1.904
r_angle_refined_deg1.619
r_chiral_restr0.099
r_bond_refined_d0.014
r_gen_planes_refined0.011
r_bond_other_d0.007
r_gen_planes_other0.006
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4073
Nucleic Acid Atoms
Solvent Atoms653
Heterogen Atoms150

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing