Table 1. Data-collection statistics.
Values in parentheses are for the last shell.
| Mg2+ present | Mg2+ present, SeMet | Mg2+ absent | Mg2+ absent, SeMet | |
|---|---|---|---|---|
| Wavelength (Å) | 1.0000 | 0.97911 | 1.0000 | 0.97909 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Space group | P6522 | P6522 | P212121 | P212121 |
| Unit-cell parameters (Å, °) | a = b = 57.7, c = 317.6, α = β = 90, γ = 120 | a = b = 57.8, c = 317.7, α = β = 90, γ = 120 | a = 77.0, b = 100.3, c = 100.3, α = β = γ = 90 | a = 77.1, b = 100.2, c = 100.2, α = β = γ = 90 |
| Resolution (Å) | 50–2.3 (2.34–2.30) | 50–2.3 (2.38–2.30) | 50–3.5 (3.56–3.50) | 50–3.9 (3.97–3.90) |
| Measured reflections | 268641 | 247439 | 106648 | 65842 |
| Unique reflections | 14966 | 14932 | 10184 | 7460 |
| Completeness (%) | 98.8 (99.3) | 98.9 (98.8) | 99.0 (96.9) | 99.3 (98.4) |
| Redundancy† | 18.0 (16.0) | 16.6 (14.0) | 10.5 (5.2) | 8.8 (5.4) |
| I/σ(I) | 68.6 (8.2) | 60.0 (7.4) | 49.9 (1.9) | 41.9 (2.2) |
| Rmerge‡ | 0.057 (0.260) | 0.083 (0.374) | 0.052 (0.406) | 0.070 (0.381) |
Bijvoet pairs were not merged in the calculation of redundancy.
R
merge =
, where I
i is the observed intensity and 〈I
i〉 is the average intensity over symmetry-equivalent measurements.