4YUX

Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2H-1,4-benzothiazin-3-amine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP298PEG4000, ammonium sulfate, bis-Tris
Crystal Properties
Matthews coefficientSolvent content
2.0640.37

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.76α = 90
b = 93.925β = 100.23
c = 68.015γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 2702013-12-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NE3A1.0Photon FactoryAR-NE3A

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
11.624.8491.050.059103.662982
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)
11.61.64195.810.11343.4

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 REPLACEMENTTHROUGHOUT3BWB1.623.8262982334791.050.178930.176850.21764RANDOM18.969
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.593
r_dihedral_angle_4_deg19.977
r_dihedral_angle_3_deg14.266
r_dihedral_angle_1_deg7.141
r_long_range_B_refined5.249
r_scbond_it3.299
r_angle_refined_deg2.345
r_mcangle_it2.298
r_mcbond_it1.76
r_chiral_restr0.177
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.593
r_dihedral_angle_4_deg19.977
r_dihedral_angle_3_deg14.266
r_dihedral_angle_1_deg7.141
r_long_range_B_refined5.249
r_scbond_it3.299
r_angle_refined_deg2.345
r_mcangle_it2.298
r_mcbond_it1.76
r_chiral_restr0.177
r_bond_refined_d0.025
r_gen_planes_refined0.016
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
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 Atoms4604
Nucleic Acid Atoms
Solvent Atoms317
Heterogen Atoms70

Software

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