Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
Wavelength (Å) | 1.075 |
Temperature (K) | 100 |
Space group | P212121 |
Unit-cell parameters (Å, °) | a = 56.4, b = 59.6, c = 102.1, α = β = γ = 90 |
Resolution (Å) | 50.00–1.64 (1.70–1.64) |
Total No. of reflections | 542308 |
No. of unique reflections | 43027 |
Multiplicity | 13.2 (10.6) |
Completeness (%) | 95.2 (71.2) |
Average I/σ(I) | 25.8 (3.2) |
Rmerge† (%) | 8.9 (55.6) |
R
merge =
, where Ii(hkl) and 〈I(hkl)〉 represent the diffraction-intensity values of the individual measurements and the corresponding mean values, respectively.