1PL2

Crystal structure of human glutathione transferase (GST) A1-1 T68E mutant in complex with decarboxy-glutathione


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.8293PEG 4000, Tris-HCl, DTT, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2344.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.233α = 90
b = 90.695β = 93.39
c = 51.158γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2001-02-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I7111.0793MAX III711

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.8204162841499-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.81.8697.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.867.424149937339414899.160.165150.161180.20044RANDOM16.018
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]
-0.40.690.93-0.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.515
r_scangle_it3.671
r_scbond_it2.209
r_mcangle_it1.478
r_angle_refined_deg1.461
r_angle_other_deg1.136
r_mcbond_it0.828
r_nbd_other0.242
r_symmetry_vdw_other0.237
r_nbd_refined0.218
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.515
r_scangle_it3.671
r_scbond_it2.209
r_mcangle_it1.478
r_angle_refined_deg1.461
r_angle_other_deg1.136
r_mcbond_it0.828
r_nbd_other0.242
r_symmetry_vdw_other0.237
r_nbd_refined0.218
r_symmetry_hbond_refined0.167
r_xyhbond_nbd_refined0.144
r_nbtor_other0.096
r_chiral_restr0.086
r_symmetry_vdw_refined0.08
r_bond_refined_d0.014
r_gen_planes_other0.013
r_gen_planes_refined0.009
r_bond_other_d0.005
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_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3625
Nucleic Acid Atoms
Solvent Atoms528
Heterogen Atoms54

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing