TABLE 1.
Data collection and refinement statistics
| Parameter | Value for: |
|
|---|---|---|
| Native crystal | Thimerosal-soaked crystal | |
| Data collectiona | ||
| Space group | P6322 | P6322 |
| Cell dimensions | ||
| a, b, c (Å) | 108.35, 108.35, 65.24 | 109.48, 109.48, 65.29 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 41.68-2.05 (2.09-2.05) | 47.41-2.80 (2.90-2.80) |
| Rsym or Rmerge | 0.061 (0.475) | 0.111 (0.651) |
| I/σI | 23.26 (2.52) | 23.96 (5.78) |
| Completeness (%) | 99.78 (99.58) | 100.00 (100.00) |
| Redundancy | 5.3 (5.5) | 18.4 (19.1) |
| Refinement | ||
| Resolution (Å) | 30.81-2.05 | |
| No. of reflections (free) | 14,225 (713) | |
| Rwork/Rfreeb | 0.166/0.221 | |
| No. of atoms | ||
| Protein | 1,643 | |
| Water | 66 | |
| B-factors | ||
| Protein | 51.80 | |
| Water | 49.40 | |
| RMSc deviations | ||
| Bond lengths (Å) | 0.007 | |
| Bond angles (°) | 1.08 | |
| Ramachandran plotd | ||
| Favored (%) | 98.49 | |
| Allowed (%) | 1.51 | |
| Outliers (%) | 0.0 | |
a
Values in parentheses are for the highest-resolution shell.
b
Rwork and Rfree are defined as ∑||Fobs| − |Fcalc||/∑||Fobs| for the reflections in the working or the test set, respectively.
c
RMS, root mean square.
d
As determined using Molprobity (molprobity.biochem.duke.edu) (34).