Table 2.
X-ray data collection and refinement statistics.
| PALS1 PDZ:SARS-CoV-1_E | PALS1 PDZ:SARS-CoV-2_E | |
|---|---|---|
| Data collection | ||
|
Space group No. of molecules in AU |
P 1 2 |
P 21 4 |
| Cell dimensions | ||
| a, b, c (Å) | 28.15, 39.96, 40.83 | 28.69, 103.76, 59.08 |
| α, β, γ (°) | 94.90, 108.78, 100.84 | 90.00, 103.98, 90.00 |
|
Wavelength (Å) Resolution (Å)* |
0.9537 38.18–1.74 (1.8–1.74) |
0.9537 27.84–1.9 (1.94–1.9) |
| Rsym or Rmerge* | 0.040 (0.150) | 0.129 (0.725) |
| I / σI* | 12.9 (4.4) | 3.4 (0.8) |
|
CC(1/2) Completeness (%)* |
0.998 (0.965) 96.4 (90.5) |
0.987 (0.431) 99.4 (98.6) |
|
Redundancy* Wilson B-factor |
3.6 (3.4) 14.62 |
2.9 (2.9) 19.33 |
| Refinement | ||
| Resolution (Å) | 38.18–1.736 | 27.84–1.9 |
| No. of reflections | 16,267 | 26,171 |
| Rwork/Rfree | 0.162/0.188 | 0.196/0.229 |
| No. of non-hydrogen atoms | ||
| Protein | 1378 | 2763 |
| Ligand/ion | 0 | 33 |
| Water | 306 | 359 |
| B-factors | ||
| Protein | 19.66 | 25.55 |
| Ligand/ion | 0 | 45.71 |
| Water | 31.01 | 30.33 |
| R.m.s. deviations | ||
|
Bond lengths (Å) Bond angle (°) |
0.003 0.61 |
0.006 0.59 |
| Ramachandran plot (%) | ||
| Favoured | 98.29 | 98.87 |
| Allowed | 1.71 | 1.13 |
| Disallowed | 0 | 0 |
*Values in parentheses are for the highest resolution shell.