Table 1. Room-temperature neutron data-collection statistics.
Values in parentheses are for the highest resolution shell. The X-ray data shown are from a hydrogenous crystal.
| BIODIFF neutron data | In-house X-ray data | |
|---|---|---|
| No. of images | 201 | 180 |
| Wavelength (Å) | 2.66 | 1.54 |
| Space group | P21212 | P21212 |
| Unit-cell parameters (Å, °) | a = 83.1, b = 108.9, c = 75.7, α = β = γ = 90.0 | a = 82.7, b = 108.9, c = 75.6, α = β = γ = 90.0 |
| Unit-cell volume (Å3) | 685570 | 682339 |
| Resolution (Å) | 44.0–2.30 (2.37–2.30) | 36.3–1.78 (1.81–1.78) |
| No. of reflections (total/unique) | 56137/28420 (1796) | 463685/66613 (3697) |
| Multiplicity | 2.0 (1.4) | 7.0 (6.6) |
| Mean I/σ(I) | 4.6 (1.1) | 14.5 (3.4) |
| R merge † (%) | 0.14 (0.520) | 0.070 (0.554) |
| R p.i.m. ‡ (%) | 0.11 (0.478) | 0.029 (0.232) |
| Completeness (%) | 91.4 (70.6) | 99.9 (98.3) |
R
merge =
.
R
p.i.m. =
−
.