Table 1. Data-collection statistics.
Values in parentheses are for the lowest/highest resolution shells.
| Data set | Xyn30A |
| Beamline | PROXIMA-1, SOLEIL |
| Wavelength (Å) | 0.826 |
| Space group | P1 |
| Unit-cell parameters (Å, °) | a = 46.09, b = 47.46, c = 53.62, α = 83.15, β = 73.41, γ = 65.87 |
| Resolution limits (Å) | 42.93–1.40 (42.93–4.43/1.48–1.40) |
| Mosaicity (°) | 0.39 |
| No. of observations | 347015 (11412/50059) |
| No. of unique observations | 76088 (2464/10874) |
| Multiplicity | 4.6 (4.6/4.6) |
| Completeness (%) | 97.2 (99.3/95.6) |
| 〈I/σ(I)〉 | 3.5 (7.3/1.3) |
| CC1/2 † | 0.971 (0.974/0.536) |
| R merge ‡ | 0.196 (0.100/0.860) |
| R p.i.m. § | 0.101 (0.052/0.449) |
†
CC1/2 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.