Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| Crystal | Cube-shaped | Brick-shaped |
|---|---|---|
| Beamline | I04, Diamond | I04, Diamond |
| Space group | P432 | P21 |
| Wavelength (Å) | 0.9795 | 0.9795 |
| Unit-cell parameters | ||
| a (Å) | 140.0 | 45.43 |
| b (Å) | 140.0 | 67.70 |
| c (Å) | 140.0 | 50.99 |
| β (°) | 90 | 113.11 |
| Resolution limits (Å) | 57.15–1.65 (1.68–1.65) | 27.45–1.10 (1.16–1.10) |
| Average mosaicity (°) | 0.30 | 0.38 |
| No. of observations | 1175673 (31832) | 707665 (75874) |
| No. of unique observations | 56751 (2732) | 104966 (13587) |
| Multiplicity | 20.7 (11.7) | 6.7 (5.6) |
| Completeness (%) | 100 (100) | 91.5 (81. 2) |
| 〈I/σ(I)〉 | 20.0 (1.8) | 13.4 (4.9) |
| CC1/2 † | 0.99 (0.67) | 0.997 (0.944) |
| R merge ‡ (%) | 9.1 (115.4) | 12.6 (6.3/46.6) |
| R p.i.m. § (%) | 2.1 (36.5) | 8.0 (3.5/30.4) |
†
CC 1/2 is the half data-set correlation coefficient (Diederichs & Karplus, 2013 ▶).
‡
R
merge = 
, where Ii(hkl) is the ith intensity measurement of reflection hkl, including symmetry-related reflections, and 〈I(hkl)〉 is its average.
§
R
p.i.m. = 
, where 〈I(hkl)〉 is the average of symmetry-related observations of a unique reflection.