TABLE 2.
Data collection and refinement statistics
| Parameter | Value |
|---|---|
| Data set | Cd-MsrA |
| Processing | |
| Space group | C2221 |
| Cell parameters (Å) (α = β = γ = 90°) | |
| a | 86.40 |
| b | 140.17 |
| c | 140.55 |
| Resolution (Å)a | 50-1.89 (2.01-1.89) |
| Total reflections | 598,855 (90,743) |
| Unique reflections | 67,677 (90,743) |
| Completeness (%) | 99.7 (98.1) |
| Multiplicity | 8.85 (8.50) |
| CC1/2 (%) | 99.7 (77.4) |
| Rmeas (%) | 15.4 (89.7) |
| 〈I/σ(I)〉 | 11.79 (2.27) |
| Mosaicity (degrees) | 0.077 |
| Refinement | |
| Resolution range (Å) | 41.30-1.89 |
| Percentage observed (%) | 99.7 |
| Rcryst (%)b | 15.4 |
| Rfree (%)c | 19.0 |
| Root mean square deviation | |
| Bonds (Å) | 0.010 |
| Angles (degrees) | 1.229 |
| Ramachandran plot | |
| Most favored (%) | 96.2 |
| Additionally allowed (%) | 3.7 |
| Disallowed (%) | 0.2 |
| Protein Data Bank code | 4D7L |
a Data in parentheses are for the highest resolution shell.
b Rcryst = Σ‖Fo| − |Fc‖/Σ|Fo|, where Fo and Fc are observed and calculated structure factor amplitude, respectively.
c Rfree is the same as Rcryst, but using a random subset of 5% of the data excluded from the refinement.