4J30

Structure of the effector - immunity system Tae4 / Tai4 from Salmonella typhimurium, selenomethionine variant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6293200 mM tri-sodium citrate pH 6.0, 30 % (v/v) 2-ethoxyethanol , VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.3763.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.38α = 90
b = 63.38β = 90
c = 364.99γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6MDynamically bendable mirror2012-08-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.97933SLSX10SA

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
12.34099.90.15424423656036560
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)
12.32.499.90.5877.1434358

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.337.8196651966510321000.20010.198480.23138RANDOM28.882
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]
1.820.911.82-2.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.574
r_dihedral_angle_4_deg21.507
r_dihedral_angle_3_deg13.535
r_dihedral_angle_1_deg5.425
r_scangle_it2.288
r_scbond_it1.627
r_angle_refined_deg1.12
r_mcangle_it0.881
r_mcbond_it0.532
r_nbtor_refined0.297
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.574
r_dihedral_angle_4_deg21.507
r_dihedral_angle_3_deg13.535
r_dihedral_angle_1_deg5.425
r_scangle_it2.288
r_scbond_it1.627
r_angle_refined_deg1.12
r_mcangle_it0.881
r_mcbond_it0.532
r_nbtor_refined0.297
r_symmetry_vdw_refined0.224
r_nbd_refined0.201
r_symmetry_hbond_refined0.178
r_xyhbond_nbd_refined0.127
r_chiral_restr0.078
r_bond_refined_d0.01
r_gen_planes_refined0.004
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2018
Nucleic Acid Atoms
Solvent Atoms106
Heterogen Atoms85

Software

Software
Software NamePurpose
SHELXDphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling