2IMF

2-Hydroxychromene-2-carboxylate Isomerase: a Kappa Class Glutathione-S-Transferase from Pseudomonas putida


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1microbatch under oil6.1294crystallization solution: 1.2M sodium dihydrogen phosphate, 0.8M potassium hydrogen phosphate,0.2M lithium sulfate, 0.1M CAPS pH 6.1. Protein and crystallization solutions were mixed 1:1., microbatch under oil, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.2645.51

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.533α = 90
b = 75.818β = 90
c = 38.444γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCD2006-06-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-ID

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
11.324.7587.40.05412.643839
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)
11.31.3552.40.33422694

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.324.7541533228283.870.181580.18010.20802RANDOM20.974
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]
-1.31-0.281.6
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.871
r_dihedral_angle_4_deg21.988
r_dihedral_angle_3_deg15.368
r_dihedral_angle_1_deg5.11
r_scangle_it4.304
r_scbond_it2.911
r_angle_refined_deg2.105
r_mcangle_it1.977
r_mcbond_it1.325
r_chiral_restr0.336
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.871
r_dihedral_angle_4_deg21.988
r_dihedral_angle_3_deg15.368
r_dihedral_angle_1_deg5.11
r_scangle_it4.304
r_scbond_it2.911
r_angle_refined_deg2.105
r_mcangle_it1.977
r_mcbond_it1.325
r_chiral_restr0.336
r_nbtor_refined0.325
r_nbd_refined0.236
r_symmetry_vdw_refined0.201
r_xyhbond_nbd_refined0.187
r_symmetry_hbond_refined0.154
r_bond_refined_d0.02
r_gen_planes_refined0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1630
Nucleic Acid Atoms
Solvent Atoms249
Heterogen Atoms64

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling