5WXU

11S globulin from Wrightia tinctoria reveals auxin binding site


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52930.2 M Sodium citrate tribasic dihydrate, 100 mM Tris hydrochloride pH 8.5, 30% v/v PEG 400
Crystal Properties
Matthews coefficientSolvent content
238.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.209α = 90
b = 114.242β = 90
c = 202.479γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2011-04-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM141ESRFBM14

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
11.7101.294.20.06816.773.927046417.63
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)
11.71.7392.430.82.343.3

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 REPLACEMENTTHROUGHOUT3EHK1.7101.242522101320194.240.176770.174150.22718RANDOM26.427
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]
0.910.74-1.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.142
r_dihedral_angle_4_deg19.885
r_dihedral_angle_3_deg15.172
r_long_range_B_refined9.393
r_long_range_B_other9.075
r_dihedral_angle_1_deg7.211
r_scangle_other5.644
r_scbond_it3.758
r_scbond_other3.742
r_mcangle_it3.727
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.142
r_dihedral_angle_4_deg19.885
r_dihedral_angle_3_deg15.172
r_long_range_B_refined9.393
r_long_range_B_other9.075
r_dihedral_angle_1_deg7.211
r_scangle_other5.644
r_scbond_it3.758
r_scbond_other3.742
r_mcangle_it3.727
r_mcangle_other3.727
r_mcbond_it2.542
r_mcbond_other2.542
r_angle_refined_deg2.175
r_angle_other_deg1.126
r_chiral_restr0.185
r_bond_refined_d0.02
r_gen_planes_refined0.011
r_bond_other_d0.002
r_gen_planes_other0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms19049
Nucleic Acid Atoms
Solvent Atoms2098
Heterogen Atoms282

Software

Software
Software NamePurpose
REFMACrefinement
MxCuBEdata reduction
HKL-2000data scaling
MOLREPphasing