6BQ5

Crystal structure of Medicago truncatula Thermospermine Synthase (MtTSPS) in complex with 5'-methylthioadenosine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529210% PEG3350, 0.1 M Magnesium Chloride, 0.1 M Bis-Tris propane buffer cryo 25% glycerol
Crystal Properties
Matthews coefficientSolvent content
1.8934.77

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.766α = 90
b = 82.766β = 90
c = 164.194γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-04-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.979APS19-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
11.847.6699.80.06222.28.653857-3
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)
11.81.9199.11.0492.58.6

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 REPLACEMENTTHROUGHOUT6BQ21.847.6652775107899.810.176460.175650.21608RANDOM37.003
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]
-0.19-0.190.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.67
r_dihedral_angle_4_deg25.351
r_dihedral_angle_3_deg15.58
r_dihedral_angle_1_deg6.789
r_long_range_B_refined5.879
r_long_range_B_other5.879
r_scangle_other2.491
r_mcangle_it1.912
r_mcangle_other1.911
r_angle_refined_deg1.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.67
r_dihedral_angle_4_deg25.351
r_dihedral_angle_3_deg15.58
r_dihedral_angle_1_deg6.789
r_long_range_B_refined5.879
r_long_range_B_other5.879
r_scangle_other2.491
r_mcangle_it1.912
r_mcangle_other1.911
r_angle_refined_deg1.69
r_scbond_it1.533
r_scbond_other1.533
r_mcbond_it1.146
r_mcbond_other1.143
r_angle_other_deg1.015
r_chiral_restr0.102
r_bond_refined_d0.015
r_gen_planes_refined0.008
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 Atoms4672
Nucleic Acid Atoms
Solvent Atoms317
Heterogen Atoms96

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing