Table 2. Data-collection statistics for WbdD556.
The 3.0 Å resolution data set was processed so that all data with I/σ(I) > 1.0 were included. Values in parentheses are for the highest resolution shell
| 3.0 Å, native | 3.5 Å, SeMet | 4.2 Å, native | |
|---|---|---|---|
| Space group | I23 | I23 | I23 |
| Unit-cell parameters (Å, °) | a = b = c = 167.2, α = β = γ = 90 | a = b = c = 177.6, α = β = γ = 90 | a = b = c = 180.0, α = β = γ = 90 |
| Matthews coefficient (Å3 Da−1) | 3.1 | 3.7 | 3.88 |
| Solvent content (%) | 61 | 67 | 69 |
| Molecules per asymmetric unit | 1 | 1 | 1 |
| Resolution range (Å) | 30.0–2.80 (2.85–2.80) | 55.0–3.52 (3.59–3.52) | 63.6–4.22 (4.33–4.22) |
| Total observations | 197495 | 81347 | 153562 |
| Unique reflections | 19185 | 11716 | 7119 |
| Completeness (%) | 99.5 (97.5) | 95.6 (98.3) | 100 (100) |
| R merge † (%) | 10.3 (200) | 8 (84) | 20 (57.1) |
| Multiplicity | 10.3 | 6.9 | 21.6 |
| 〈I/σ(I)〉 | 20.1 (1.1) | 30.2 (2.2) | 14.8 (6.0) |
†
R
merge = 
, where I
i(hkl) is the intensity for all observations i of reflection hkl and 〈I(hkl)〉 is the weighted average intensity for all observations i of reflection hkl.