2JK6

Structure of Trypanothione Reductase from Leishmania infantum


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.52.2 M AMMONIUM SULPHATE, 0.1 M TRIS PH 7.5
Crystal Properties
Matthews coefficientSolvent content
4.6774

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.451α = 90
b = 103.451β = 90
c = 192.621γ = 90
Symmetry
Space GroupP 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2008-04-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.2BESSY14.2

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
12.95103990.06234.8418502
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)
12.953840.33.83.4

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 1FEA2.95103.6939182205797.30.2370.2350.264RANDOM54.78
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]
3.943.94-7.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.86
r_dihedral_angle_4_deg17.867
r_dihedral_angle_3_deg16.065
r_dihedral_angle_1_deg4.698
r_angle_refined_deg0.944
r_scangle_it0.823
r_mcangle_it0.619
r_scbond_it0.465
r_mcbond_it0.343
r_nbtor_refined0.297
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.86
r_dihedral_angle_4_deg17.867
r_dihedral_angle_3_deg16.065
r_dihedral_angle_1_deg4.698
r_angle_refined_deg0.944
r_scangle_it0.823
r_mcangle_it0.619
r_scbond_it0.465
r_mcbond_it0.343
r_nbtor_refined0.297
r_nbd_refined0.175
r_symmetry_vdw_refined0.15
r_xyhbond_nbd_refined0.11
r_chiral_restr0.065
r_symmetry_hbond_refined0.038
r_bond_refined_d0.006
r_gen_planes_refined0.002
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7400
Nucleic Acid Atoms
Solvent Atoms24
Heterogen Atoms131

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing