1OYJ

Crystal structure solution of Rice GST1 (OsGSTU1) in complex with glutathione.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.74293PEG 4000, magnesium chloride, HEPES, pH 7.74, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.7955.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.829α = 90
b = 91.129β = 90
c = 165.034γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4mirrors2002-05-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.20.979SRSPX14.2

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
11.954091.70.1027.385157781381
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.952.001

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1GWC1.954068290363584.50.18030.18030.177860.22675RANDOM29.258
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]
1.791.87-3.66
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg19.757
r_dihedral_angle_1_deg4.991
r_scangle_it4.775
r_scbond_it3.046
r_mcangle_it2.132
r_angle_refined_deg2.111
r_mcbond_it1.286
r_angle_other_deg1.228
r_symmetry_vdw_other0.29
r_nbd_refined0.266
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg19.757
r_dihedral_angle_1_deg4.991
r_scangle_it4.775
r_scbond_it3.046
r_mcangle_it2.132
r_angle_refined_deg2.111
r_mcbond_it1.286
r_angle_other_deg1.228
r_symmetry_vdw_other0.29
r_nbd_refined0.266
r_xyhbond_nbd_refined0.222
r_nbd_other0.218
r_chiral_restr0.204
r_symmetry_vdw_refined0.197
r_symmetry_hbond_refined0.192
r_xyhbond_nbd_other0.184
r_metal_ion_refined0.182
r_nbtor_other0.123
r_symmetry_hbond_other0.116
r_bond_refined_d0.023
r_gen_planes_refined0.01
r_gen_planes_other0.003
r_bond_other_d0.001
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7083
Nucleic Acid Atoms
Solvent Atoms611
Heterogen Atoms217

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing