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. 2020 Dec 7;24(1):101903. doi: 10.1016/j.isci.2020.101903

Table 1.

X-ray crystallographic statistics

SARS-Cov-2 Nsp113-127 (PDB: 7K3N)
Data Collection

Space group
P43212

Cell dimensions

 a, b, c (Å) 30.0, 37.0, 144.8
 α, β, γ (°) 90.0, 90.0, 90.0
Wavelength 0.97913
Resolution (Å) 50.0-1.65
(1.68-1.65)
Rmeasa 0.058 (1.091)
Rpimb 0.020 (0.387)
I/sI 35.6 (2.0)
Completeness (%) 99.8 (99.5)
Redundancy 8.2 (7.4)
CC1/2 0.997 (0.690)

Refinement

Resolution (Å) 32.95-1.65
No. reflections 12,884
Rwork/Rfreec 0.203/0.248

No. atoms

 Protein 828
 Water 115
Average B-factors (Å2) 20.7
 Protein 19.2
 Water 31.2

R.m.s deviations

 Bond lengths (Å) 0.006
 Bond angles (°) 0.872

Ramachandran (%)

 Favored 97.1
 Allowed 2.9
 Disallowed 0

Values in brackets refer to highest resolution shells.

a

Rmeas = Σhkl√ (n/n − 1) Σnj=1|Ihkl.j − ⟨Ihkl⟩|/ΣhklΣjIhk,j.

b

Rpim = Σhkl√ (1/n − 1) Σnj=1|Ihkl.j − ⟨Ihkl⟩|/ΣhklΣjIhk,j.

c

R = Σ|FpobsFpcalc|/ΣFpobs, where Fpobs and Fpcalc are the observed and calculated structure factor amplitudes, respectively.