5I4Q

Contact-dependent inhibition system from Escherichia coli NC101 - ternary CdiA/CdiI/EF-Tu complex (domains 2 and 3)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52770.1 M NaCl, 0.1 M Bis-Tris pH 6.5, 1.5 M ammonium sulfate, trypsin 40 ng/microL, cryo 28% sucrose
Crystal Properties
Matthews coefficientSolvent content
2.8256.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 131.155α = 90
b = 131.155β = 90
c = 63.327γ = 90
Symmetry
Space GroupP 4 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rmirrors2015-02-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.97929APS19-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
12.35301000.125209.123688-337.2
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)
12.352.391000.9532.17.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT2.353022536112599.680.183220.181420.21791RANDOM55.144
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]
0.380.38-0.76
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.738
r_dihedral_angle_4_deg22.626
r_dihedral_angle_3_deg14.744
r_long_range_B_refined9.078
r_long_range_B_other9.044
r_scangle_other7.129
r_dihedral_angle_1_deg5.665
r_mcangle_it4.803
r_mcangle_other4.802
r_scbond_it4.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.738
r_dihedral_angle_4_deg22.626
r_dihedral_angle_3_deg14.744
r_long_range_B_refined9.078
r_long_range_B_other9.044
r_scangle_other7.129
r_dihedral_angle_1_deg5.665
r_mcangle_it4.803
r_mcangle_other4.802
r_scbond_it4.55
r_scbond_other4.484
r_mcbond_it3.097
r_mcbond_other3.065
r_angle_refined_deg1.633
r_angle_other_deg1.367
r_chiral_restr0.094
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_gen_planes_other0.004
r_bond_other_d0.001
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 Atoms3061
Nucleic Acid Atoms
Solvent Atoms92
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling
HKL-3000phasing