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. Author manuscript; available in PMC: 2022 Aug 22.
Published in final edited form as: Nature. 2021 Nov 10;599(7885):497–502. doi: 10.1038/s41586-021-04030-z

Extended Data Table 2. X-ray crystallographic data collection and refinement statistics for ShTniQ.

ShTniQ
(PDB 7OXD)
Data collection
Space group P 21 21 21
Cell dimensions
  a, b, c (Å) 41.636 49.875 86.8
  α, β, γ (°) 90 90 90
Resolution (Å) 43.40 - 1.3 (1.346 - 1.3)
R merge 0.03864 (0.9239)
I / σI 23.26 (1.84)
Completeness (%) 99.75 (99.72)
Redundancy 6.7 (6.3)
Refinement
Resolution (Å) 43.24 - 1.3
No. reflections 45126 (4426)
Rwork / Rfree 0.1881 (0.2866)/ 0.1952 (0.2872)
No. atoms 1470
  Protein 1232
  Ligand/ion 2
  Water 236
B-factors
  Protein 18.97
  Ligand/ion 17.19
  Water 30.86
R.m.s. deviations
  Bond lengths (Å) 0.005
  Bond angles (°) 0.92