4J32

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


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4J30 

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
3.4464.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.65α = 90
b = 63.65β = 90
c = 365.65γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6MDynamically bendable mirror2012-08-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.99981SLSX10SA

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
11.84099.10.10218.718.14212642126
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)
11.81.998.60.6614.7196089

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONrigid-body refinementTHROUGHOUT4J301.837.94212642126210799.10.182910.181860.20332RANDOM26.896
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]
1.230.621.23-1.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.742
r_dihedral_angle_4_deg19.891
r_dihedral_angle_3_deg13.571
r_dihedral_angle_1_deg5.07
r_scangle_it2.95
r_scbond_it1.921
r_angle_refined_deg1.475
r_mcangle_it1.182
r_mcbond_it0.724
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.742
r_dihedral_angle_4_deg19.891
r_dihedral_angle_3_deg13.571
r_dihedral_angle_1_deg5.07
r_scangle_it2.95
r_scbond_it1.921
r_angle_refined_deg1.475
r_mcangle_it1.182
r_mcbond_it0.724
r_nbtor_refined0.302
r_nbd_refined0.2
r_symmetry_vdw_refined0.188
r_symmetry_hbond_refined0.142
r_chiral_restr0.14
r_xyhbond_nbd_refined0.109
r_bond_refined_d0.013
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2042
Nucleic Acid Atoms
Solvent Atoms202
Heterogen Atoms74

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing