Mass: 15483.189 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: The CdiA toxin was coexpressed with CdiI immunity protein with the dual pMCSG58 vector. The CdiA/CdiI complex sample was treated with subtilisin, which removed N-terminal fragment of the ...Details: The CdiA toxin was coexpressed with CdiI immunity protein with the dual pMCSG58 vector. The CdiA/CdiI complex sample was treated with subtilisin, which removed N-terminal fragment of the CdiA protein. For Matthews coef. calculations only the visible fragments of both, CdiA and CdiI were taken into account. Source: (gene. exp.) Escherichia coli (E. coli) / Strain: STEC_O31 / Plasmid: pMCSG58 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A0A1S4NYE3*PLUS
#2: Protein
CdiIimmunityprotein
Mass: 15456.625 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: STEC_031 / Plasmid: pMCSG58, pMCSG88 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A0A1S4NYE4*PLUS
Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97934 Å / Relative weight: 1
Reflection
Resolution: 2→30 Å / Num. obs: 23397 / % possible obs: 99.2 % / Observed criterion σ(I): -3 / Redundancy: 6.3 % / Rmerge(I) obs: 0.117 / Net I/σ(I): 17.03
Reflection shell
Resolution: 2→2.03 Å / Redundancy: 5.7 % / Rmerge(I) obs: 0.839 / Mean I/σ(I) obs: 2.21 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
HKL-3000
datareduction
HKL-3000
datascaling
HKL-3000
phasing
Refinement
Method to determine structure: SAD / Resolution: 2→30 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.937 / SU B: 6.957 / SU ML: 0.099 / Cross valid method: THROUGHOUT / ESU R: 0.145 / ESU R Free: 0.137 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20761
1140
4.9 %
RANDOM
Rwork
0.16744
-
-
-
obs
0.16938
22180
99.32 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK