Table 1.
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.
Rmeas = Σhkl√ (n/n − 1) Σnj=1|Ihkl.j − ⟨Ihkl⟩|/ΣhklΣjIhk,j.
Rpim = Σhkl√ (1/n − 1) Σnj= 1|Ihkl.j − ⟨Ihkl⟩|/ΣhklΣjIhk,j.
R = Σ|Fpobs − Fpcalc|/ΣFpobs, where Fpobs and Fpcalc are the observed and calculated structure factor amplitudes, respectively.