5D73

Structure of Wuchereria bancrofti pi-class glutathione S-transferase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52900.2M MAGNESIUM ACETATE, 0.1M SODIUM CACODYLATE, 10% (W/V) PEG 8000; 15% GLYCEROL WAS USED AS CRYOPROTECTANT FOR DATA COLLECTION
Crystal Properties
Matthews coefficientSolvent content
2.5151.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.39α = 90
b = 93.15β = 90
c = 115.42γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2009-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X130.8123EMBL/DESY, HAMBURGX13

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
12.3349.0398.70.1139.74.59612621281
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)
12.332.4699.90.3174.34.5

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 REPLACEMENTTHROUGHOUT1TU72.3349.0320199102598.070.204980.202370.25809RANDOM20.455
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]
0.920.23-1.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.759
r_dihedral_angle_4_deg15.935
r_dihedral_angle_3_deg14.932
r_dihedral_angle_1_deg5.732
r_long_range_B_refined4.748
r_long_range_B_other4.699
r_scangle_other3.085
r_mcangle_it1.996
r_mcangle_other1.996
r_scbond_it1.823
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.759
r_dihedral_angle_4_deg15.935
r_dihedral_angle_3_deg14.932
r_dihedral_angle_1_deg5.732
r_long_range_B_refined4.748
r_long_range_B_other4.699
r_scangle_other3.085
r_mcangle_it1.996
r_mcangle_other1.996
r_scbond_it1.823
r_scbond_other1.823
r_angle_refined_deg1.618
r_mcbond_it1.229
r_mcbond_other1.228
r_angle_other_deg1.046
r_chiral_restr0.089
r_bond_refined_d0.014
r_gen_planes_refined0.007
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 Atoms3396
Nucleic Acid Atoms
Solvent Atoms305
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing