1Q4J

Crystal Structure of Pf-GST1 with its inhibitor s-hexyl-GSH


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
238.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.168α = 90
b = 86.917β = 90
c = 74.818γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH

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
12.1519.7521068

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 REPLACEMENTTHROUGHOUT2.21519621104499.40.2130.210.258RANDOM39.02
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]
-0.021.92-1.9
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.09
r_scangle_it3.864
r_scbond_it2.341
r_mcangle_it1.921
r_angle_refined_deg1.419
r_mcbond_it1.021
r_angle_other_deg0.852
r_symmetry_vdw_other0.274
r_symmetry_vdw_refined0.267
r_nbd_other0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.09
r_scangle_it3.864
r_scbond_it2.341
r_mcangle_it1.921
r_angle_refined_deg1.419
r_mcbond_it1.021
r_angle_other_deg0.852
r_symmetry_vdw_other0.274
r_symmetry_vdw_refined0.267
r_nbd_other0.24
r_nbd_refined0.212
r_symmetry_hbond_refined0.196
r_xyhbond_nbd_refined0.161
r_chiral_restr0.095
r_nbtor_other0.09
r_bond_refined_d0.014
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms3490
Nucleic Acid Atoms
Solvent Atoms139
Heterogen Atoms52

Software

Software
Software NamePurpose
REFMACrefinement