Table 1.
Data collection and refinement statistics
Parameter | Valuea |
|
---|---|---|
Native crystal | Crystal soaked with thimerosal (8 Hg sites/AU) | |
Wavelength (Å) | 0.9795 | 0.97950 |
Space group | C2 | C2 |
Cell parameters | ||
a (Å) | 150.38 | 149.38 |
b (Å) | 72.06 | 72.46 |
c (Å) | 101.23 | 101.78 |
β (°) | 110.70 | 111.05 |
Total no. of reflections | 185,069 (27,462) | 108,583 (16,046) |
No. of unique reflections | 56,441 (8,347) | 20,325 (2,951) |
Resolution (Å) | 2.10 (2.21–2.10) | 3.0 (3.16–3.00) |
Rmerge | 4.4 (46.7) | 5.6 (13.7) |
Completeness (%) | 95.5 (97.2) | 99.0 (99.4) |
Redundancy | 3.3 (3.3) | 5.3 (5.4) |
I/σ(I) | 13.9 (2.5) | 19.1 (9.6) |
VM (Å3/Da) | 2.38 | 2.39 |
No. of molecules per AU | 2 | 2 |
Rcrystal | 18.39 | |
Rfree | 23.35 | |
No. of reflections in working set | 53,584 | |
Free R value set (% [no. of reflections]) | 5.1 (2,857) | |
No. of nonhydrogen atoms | 7,672 | |
No. of water molecules | 313 | |
Mean B value (Å2) | 38.21 | |
RMSD from ideality | ||
Bonds (Å) | 0.022 | |
Angles (°) | 1.559 | |
Ramachandran statistics (%) | ||
Preferred region | 97.02 | |
Allowed region | 2.76 | |
Outliers | 0.22 | |
MolProbity score (95th percentile) | 1.65 |
Except where noted, numbers in parentheses are for the highest resolution shell (2.21–2.10).