Table 1 Data collection and refinement statistics.
From: Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase
Phosphate bound | APO | AMP-PNP | |
|---|---|---|---|
Space group | P1 | P1 | C 2 |
Cell dimensions, a, b, c (Å) | 59.1, 70.1, 84.6 | 56.7, 70.1, 84.0 | 324.9, 59.5, 132.4 |
Angles α, β, γ (°) | 102.5, 95.6, 112.8 | 104.4, 93.3, 112.2 | 90, 93.9, 90 |
Wavelength (Å) | 0.91 | 0.91 | 0.91 |
Resolution (Å) | 62.1–1.94 (1.94–1.92) | 80.2–2.20 (2.27–2.20) | 81.0–3.04 (3.09–3.04) |
Rmerge | 0.053 (0.904) | 0.077 (0.459) | 0.258 (1.390) |
I/σI | 11.1 (1.1) | 6.1 (0.7) | 6.1 (1.2) |
CC1/2 | 0.998 (0.669) | 0.946 (0.605) | 0.978 (0.359) |
Completeness (%) | 97.3 (97.2) | 91.8 (90.7) | 97.7 (95.2) |
Multiplicity | 3.5 (3.2) | 2.5 (2.5) | 3.4 (3.2) |
No. Unique reflections | 86341 (4418) | 53358 (4635) | 48372 (2343) |
Refinement statistics | |||
Resolution | 57.6–1.94 | 80.2–2.20 | 81.0–3.04 |
Rwork/Rfree (%) | 20.9/25.3 | 22.9/28.6 | 24.4/28.4 |
No. atoms | |||
Protein | 8917 | 9042 | 18063 |
Solvent | 456 | 221 | 3 |
Ligand/ion | 26 | 6 | 137 |
Average B factors (Å2) | |||
All atoms | 53 | 46 | 62 |
Protein | 54 | 46 | 62 |
Solvent | 51 | 42 | 35 |
Ligand/ion | 50 | 41 | 77 |
Wilson B | 38 | 32 | 50 |
RMS deviations | |||
Bond lengths (Å) | 0.005 | 0.003 | 0.004 |
Bond angles (°) | 0.75 | 0.57 | 0.85 |
Ramachandran plot | |||
Favored (%) | 96 | 94 | 95 |
Allowed (%) | 4 | 6 | 5 |
PDB ID | 6ZSL | 7NIO | 7NN0 |
