TABLE 1.
Data collection and refinement statistics
| Parameter | Value fora: |
|
|---|---|---|
| Native crystal | Native crystal soaked in thimerosal | |
| Data collection | ||
| Space group | P21 | P21 |
| Unit cell dimensions | ||
| a, b, c (Å) | 51.67, 156.59, 67.38 | 51.53, 156.30, 66.34 |
| α, β, γ (°) | 90, 91.33, 90 | 90, 91.78, 90 |
| Resolution (Å) | 43.12–2.00 (2.07–2.00) | 48.91–2.05 (2.12–2.05) |
| Rsym or Rmerge | 0.086 (0.516) | 0.097 (0.280) |
| I/σI | 20.32 (2.74) | 13.87 (2.18) |
| Completeness (%) | 89.4 (49.5) | 85.1 (35.31) |
| Redundancy | 6.3 (4.4) | 3.9 (2.1) |
| Refinement statistics | ||
| Resolution range (Å) | 43.12–2.00 | |
| No. of reflections (free) | 64,342 (2,347) | |
| Rwork/Rfree | 17.30/22.01 | |
| No. of atoms | 7,983 | |
| Protein | 7,342 | |
| Ligand/ion | 45 | |
| Water | 596 | |
| B-factorsb | 35.05 | |
| Protein | 35.03 | |
| Ligand/ion | 42.8 | |
| Water | 37.5 | |
| RMSD | ||
| Bond length (Å) | 0.007 | |
| Bond angle (°) | 0.96 | |
a
Values in parentheses are for the highest-resolution shell.
b
B-factor, isotropic displacement parameter.