Table 1.
Data collection and refinement statistics for BsKKT2572–668
Data collectionBsKKT2 central domain
Beamline Diamond I04 
Wavelength (Å) 1.28297 
Space group (Z) I222 (8) 
Unit cell (cell edges in Å, cell angles in degrees) 38.96, 53.51, 83.29, 90, 90, 90 
Resolution range (Å) 45.02–1.8 (1.83–1.8) 
Total no. of reflections 37266 (925) 
No. of unique reflections 8158 (334) 
Completeness (%) 96.96 (77.86) 
Rmerge 0.10 (0.52) 
Rpim 0.05 (0.33) 
CC1/2 0.99 (0.77) 
[I/σ(I)] 8.65 (1.08) 
Multiplicity 4.57 (2.77) 
Anomalous completeness (%) 89.83 (37.37) 
Anomalous multiplicity 2.54 (1.93) 
Overall B factor from Wilson plot (Å222.4 
Refinement  
Resolution (Å) 35.3–1.8 (2.0–1.8) 
No. of reflections working set 7,748 (390) 
No. of reflections test set 403 (18) 
Final Rwork (%) 19.5 (24.3) 
Final Rfree (%) 22.5 (23.4) 
No. of protein atoms 770 
No. of Zn atoms 
No. of water atoms 94 
No. of sulfate ions 
Average B factor (Å2) protein atoms 30.45 
Average B factor (Å2) Zn atoms 25.31 
Average B factor (Å2) water atoms 44.43 
RMSD bond lengths (Å) 0.008 
RMSD bond angles (°) 0.96 
Ramachandran plot  
Most favored (%) 97.89 
Allowed (%) 2.11 
Disallowed 
Data collectionBsKKT2 central domain
Beamline Diamond I04 
Wavelength (Å) 1.28297 
Space group (Z) I222 (8) 
Unit cell (cell edges in Å, cell angles in degrees) 38.96, 53.51, 83.29, 90, 90, 90 
Resolution range (Å) 45.02–1.8 (1.83–1.8) 
Total no. of reflections 37266 (925) 
No. of unique reflections 8158 (334) 
Completeness (%) 96.96 (77.86) 
Rmerge 0.10 (0.52) 
Rpim 0.05 (0.33) 
CC1/2 0.99 (0.77) 
[I/σ(I)] 8.65 (1.08) 
Multiplicity 4.57 (2.77) 
Anomalous completeness (%) 89.83 (37.37) 
Anomalous multiplicity 2.54 (1.93) 
Overall B factor from Wilson plot (Å222.4 
Refinement  
Resolution (Å) 35.3–1.8 (2.0–1.8) 
No. of reflections working set 7,748 (390) 
No. of reflections test set 403 (18) 
Final Rwork (%) 19.5 (24.3) 
Final Rfree (%) 22.5 (23.4) 
No. of protein atoms 770 
No. of Zn atoms 
No. of water atoms 94 
No. of sulfate ions 
Average B factor (Å2) protein atoms 30.45 
Average B factor (Å2) Zn atoms 25.31 
Average B factor (Å2) water atoms 44.43 
RMSD bond lengths (Å) 0.008 
RMSD bond angles (°) 0.96 
Ramachandran plot  
Most favored (%) 97.89 
Allowed (%) 2.11 
Disallowed 

Parentheses indicate the values relative to the highest-resolution shell.

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