Data collection, data processing, and model refinement statistics for four nsp10–fragment complexes from SARS CoV-2. Data in parenthesis correspond to the highest resolution shell. Refinement statistics were calculated using MolProbity server15.
| PDB ID | Nsp10–VT00022 | Nsp10–VT00221 | Nsp10–VT00239 | Nsp10–VT00265 |
|---|---|---|---|---|
| 7ORR | 7ORU | 7ORV | 7ORW | |
| Data reduction | ||||
| Wavelength [Å] | 0.979 | 0.979 | 0.979 | 0.979 |
| Resolution range [Å] | 74.87–1.79 (1.83–1.79) | 37.75–1.67 (1.70–1.67) | 28.66–1.95 (2.00–1.95) | 76.21–1.95 (2.00–1.95) |
| Space group | I213 | I213 | I213 | I213 |
| Unit cell parameters (Å, °) | a = b = c = 105.88; α = β = γ = 90 | a = b = c = 106.78; α = β = γ = 90 | a = b = c = 107.24; α = β = γ = 90 | a = b = c = 107.77; α = β = γ = 90 |
| Total reflections | 202 442 (6669) | 676 492 (12 343) | 148 494 (10 876) | 129 317 (8387) |
| Unique reflections | 18 629 (1113) | 23 619 (1205) | 15 070 (1060) | 15 364 (1038) |
| Multiplicity | 10.9 (6.0) | 28.6 (10.2) | 9.9 (10.3) | 8.4 (7.7) |
| Completeness [%] | 99.3 (100.0) | 100.0 (99.7) | 99.8 (100.0) | 100.0 (100.0) |
| Mean I/sigma(I) | 24.3 (1.5) | 27.3 (1.3) | 14.8 (1.6) | 13.5 (1.5) |
| R meas | 0.049 (1.377) | 0.072 (1.653) | 0.077 (1.068) | 0.08 (1.42) |
| R pim | 0.014 (0.556) | 0.012 (0.503) | 0.024 (0.333) | 0.028 (0.506) |
| CC1/2 | 1.0 (0.572) | 1.0 (0.506) | 0.999 (0.752) | 0.998 (0.567) |
| Model refinement | ||||
| R cryst/Rfree [%] | 17.2 (28.1)/18.4 (26.1) | 16.1 (28.0)/17.2 (28.9) | 17.0 (27.7)/20.2 (28.9) | 17.4 (26.9)/20.1 (28.8) |
| Total no. of non-hydrogen atoms (protein) | 1053 | 1098 | 1044 | 1026 |
| No. of protein/ligand/solvent atoms | 915/46/92 | 913/29/156 | 921/29/94 | 916/24/86 |
| Average B-factor/protein/ligands/solvent | 45.5/44.3/57.1/51 | 35.7/33.9/42.5/45.2 | 52.3/51.8/61.7/54.8 | 52.3/51.7/65.4/55.1 |
| RMSD (bonds, angles) | 0.014/1.7 | 0.013/1.7 | 0.014/1.7 | 0.014/1.7 |
| Ramachandran favored/allowed/outliers/rotamer outliers [%] | 97.5/2.5/0.0/0.0 | 97.5/2.5/0.0/0.0 | 97.5/2.5/0.0/0.97 | 98.4/1.6/0.0/0.98 |
| Clashscore | 1.06 | 1.08 | 1.62 | 0.55 |