1UQX

Ralstonia solanacearum lectin (RS-IIL) in complex with alpha-methylmannoside


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GZTPDB ENTRY 1GZT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.2PEG 1000, TRIS BUFFER, PH 8.2
Crystal Properties
Matthews coefficientSolvent content
2.2344.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.132α = 90
b = 61.707β = 90
c = 74.788γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2003-07-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.728.1396.50.0510.54.315416
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7686.60.1733.872.36

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 1GZT1.728.171412774596.50.1180.1160.139RANDOM10.14
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]
-0.290.49-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.663
r_scangle_it4.254
r_scbond_it2.662
r_angle_refined_deg1.661
r_angle_other_deg1.592
r_mcangle_it1.559
r_mcbond_it0.852
r_nbd_other0.269
r_symmetry_vdw_refined0.263
r_nbd_refined0.238
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.663
r_scangle_it4.254
r_scbond_it2.662
r_angle_refined_deg1.661
r_angle_other_deg1.592
r_mcangle_it1.559
r_mcbond_it0.852
r_nbd_other0.269
r_symmetry_vdw_refined0.263
r_nbd_refined0.238
r_symmetry_hbond_refined0.236
r_symmetry_vdw_other0.225
r_xyhbond_nbd_refined0.17
r_chiral_restr0.112
r_nbtor_other0.095
r_metal_ion_refined0.055
r_bond_refined_d0.018
r_gen_planes_refined0.007
r_bond_other_d0.003
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_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 Atoms817
Nucleic Acid Atoms
Solvent Atoms178
Heterogen Atoms15

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing