3CSH

Crystal Structure of Glutathione Transferase Pi in complex with the Chlorambucil-Glutathione Conjugate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5GSS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.5295Solid chlorambucil was added to preformed GST crystals cocrystallised with glutathione , pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.5451.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.346α = 90
b = 89.358β = 98.03
c = 68.946γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315BENT SI-MIRROR2005-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C0.9APS14-BM-C

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
11.552098.60.06816.37.2674576651314.3
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)
11.551.692.70.245.75.66245

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT5GSS1.5518.696698565481329397.750.180.1710.170.2RANDOM16.375
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_deg31.632
r_dihedral_angle_4_deg15.454
r_dihedral_angle_3_deg10.563
r_dihedral_angle_1_deg5.033
r_scangle_it3.084
r_scbond_it2.056
r_angle_refined_deg1.58
r_mcangle_it1.428
r_mcbond_it0.946
r_nbtor_refined0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.632
r_dihedral_angle_4_deg15.454
r_dihedral_angle_3_deg10.563
r_dihedral_angle_1_deg5.033
r_scangle_it3.084
r_scbond_it2.056
r_angle_refined_deg1.58
r_mcangle_it1.428
r_mcbond_it0.946
r_nbtor_refined0.32
r_nbd_refined0.202
r_symmetry_hbond_refined0.193
r_symmetry_vdw_refined0.157
r_chiral_restr0.145
r_xyhbond_nbd_refined0.135
r_metal_ion_refined0.08
r_bond_refined_d0.013
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3276
Nucleic Acid Atoms
Solvent Atoms627
Heterogen Atoms148

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MAR345dtbdata collection
CNSphasing