5V3Q

Human GSTO1-1 complexed with ML175


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1EEMPDB entry 1EEM

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.62981.0-1.2 M ammonium sulfate, 50 mM sodium acetate, pH 4.6
Crystal Properties
Matthews coefficientSolvent content
2.3848.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.103α = 90
b = 57.103β = 90
c = 139.613γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plate2016-01-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
12.255098.40.0270.99757.845.21297926.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.252.3397.40.130.99113.515.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB entry 1EEM2.2549.451227768698.590.173140.169880.23266RANDOM38.415
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]
0.440.220.44-1.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.354
r_dihedral_angle_4_deg21.111
r_dihedral_angle_3_deg16.994
r_dihedral_angle_1_deg6.939
r_long_range_B_refined5.659
r_long_range_B_other5.61
r_scangle_other3.061
r_angle_refined_deg2.291
r_mcangle_it2.277
r_mcangle_other2.277
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.354
r_dihedral_angle_4_deg21.111
r_dihedral_angle_3_deg16.994
r_dihedral_angle_1_deg6.939
r_long_range_B_refined5.659
r_long_range_B_other5.61
r_scangle_other3.061
r_angle_refined_deg2.291
r_mcangle_it2.277
r_mcangle_other2.277
r_scbond_it1.984
r_scbond_other1.96
r_mcbond_it1.445
r_mcbond_other1.438
r_angle_other_deg1.19
r_chiral_restr0.142
r_bond_refined_d0.024
r_gen_planes_refined0.012
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1926
Nucleic Acid Atoms
Solvent Atoms147
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing