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. Author manuscript; available in PMC: 2023 Sep 6.
Published in final edited form as: J Am Chem Soc. 2022 May 31;144(23):10543–10555. doi: 10.1021/jacs.2c03320

Table 3:

X-ray data collection and refinement statistics (molecular replacement)

SARS-CoV-2 NNTD
Data collection
Wavelength (Å) 0.9794
Space group P 212121
Cell dimensions
a, b, c (Å) 58.76, 92.76, 95.59
 α, β, γ (°) 90, 90, 90
Resolution range (Å) 37–1.70
Rsym or Rmerge 0.024(0.65)*
I /σ/-CC1/2 27.5(1.1)-99(42)
Completeness (%) 98.9(98.2)
Redundancy 11(7)
Refinement
Refinement program COOT
Resolution range (Å) 37–1.70
No. reflections 59316
Rwork/Rfree 24.4/28.5
No. of nonhydrogen atoms
 Protein 3642
 Solvent (water) 650
B-factors
 Protein 48.5
 Solvent (water) 42
R.m.s. deviations
 Bond lengths (Å) 0.003
 Bond angles (°) 0.68
PDB ID 7UW3
*

Values in parentheses are for highest-resolution shell.