6HS5

N-terminal domain including the conserved ImpA_N region of the TssA component of the type VI secretion system from Burkholderia cenocepacia


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2900.16M calcium acetate, 0.08M sodium cacodylate pH6.5, 14.4% (w/v) PEG8000, 20% (v/v) glycerol
Crystal Properties
Matthews coefficientSolvent content
2.3146.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.67α = 90
b = 125.74β = 90
c = 45.56γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2013-07-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I021.04434DiamondI02

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)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
11.849.6799.80.0430.0220.99921.25.427244
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.85990.3440.1770.9094.45.3

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 DIFFRACTIONSADTHROUGHOUT1.846.2125817138199.740.179660.177190.22594RANDOM29.614
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]
0.59-0.33-0.26
RMS Deviations
KeyRefinement Restraint Deviation
r_scbond_it53.901
r_scbond_other53.899
r_long_range_B_other38.957
r_long_range_B_refined38.509
r_scangle_other36.698
r_dihedral_angle_2_deg35.32
r_mcbond_other35.001
r_mcbond_it34.991
r_mcangle_it25.902
r_mcangle_other25.893
RMS Deviations
KeyRefinement Restraint Deviation
r_scbond_it53.901
r_scbond_other53.899
r_long_range_B_other38.957
r_long_range_B_refined38.509
r_scangle_other36.698
r_dihedral_angle_2_deg35.32
r_mcbond_other35.001
r_mcbond_it34.991
r_mcangle_it25.902
r_mcangle_other25.893
r_dihedral_angle_4_deg18.639
r_dihedral_angle_3_deg13.091
r_dihedral_angle_1_deg5.323
r_angle_refined_deg1.567
r_angle_other_deg1.007
r_chiral_restr0.103
r_bond_refined_d0.016
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms1971
Nucleic Acid Atoms
Solvent Atoms119
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
SHELXCDphasing