1PL1

Crystal structure of human glutathione transferase (GST) A1-1 in complex with a 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
2.2344.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.505α = 90
b = 90.247β = 93.67
c = 51.13γ = 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
11.75254514343853-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.751.8195.5

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 REPLACEMENTTHROUGHOUT1.7567.424385339448439396.930.152410.148330.18938RANDOM12.962
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]
0.030.31-0.020.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.523
r_scangle_it3.912
r_scbond_it2.378
r_angle_refined_deg1.553
r_mcangle_it1.521
r_angle_other_deg0.962
r_mcbond_it0.852
r_nbd_other0.243
r_nbd_refined0.221
r_symmetry_vdw_other0.199
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.523
r_scangle_it3.912
r_scbond_it2.378
r_angle_refined_deg1.553
r_mcangle_it1.521
r_angle_other_deg0.962
r_mcbond_it0.852
r_nbd_other0.243
r_nbd_refined0.221
r_symmetry_vdw_other0.199
r_symmetry_vdw_refined0.141
r_symmetry_hbond_refined0.141
r_xyhbond_nbd_refined0.137
r_chiral_restr0.097
r_nbtor_other0.095
r_bond_refined_d0.015
r_gen_planes_refined0.008
r_gen_planes_other0.004
r_bond_other_d0.003
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 Atoms3616
Nucleic Acid Atoms
Solvent Atoms603
Heterogen Atoms54

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing