Table 1. Diffraction data statistics.
Values in parentheses are for the highest resolution shell.
| NSR | NSR–SAM | SeMet NSR | |
|---|---|---|---|
| Wavelength (Å) | 1.0055 | 0.9794 | 0.9788 |
| Resolution (Å) | 50.00–1.90 (1.97–1.90) | 50.00–1.95 (2.02–1.95) | 50.00–2.25 (2.33–2.25) |
| Space group | P21 | P21 | P21 |
| Unit-cell parameters (Å, °) | a = 64.9, b = 69.2, c = 64.8, β = 117.8 | a = 63.7, b = 69.2, c = 64.4, β = 117.6 | a = 64.6, b = 69.6, c = 64.9, β = 117.8 |
| Completeness (%) | 97.4 (83.8) | 99.2 (97.8) | 99.5 (100.0) |
| Rmerge† (%) | 5.8 (32.5) | 5.3 (43.2) | 9.1 (52.1) |
| I/σ(I) | 33.3 (4.3) | 31.7 (3.4) | 20.4 (4.8) |
| Redundancy | 7.1 (5.0) | 7.2 (5.7) | 7.6 (7.6) |
| Total No. of reflections | 276005 (16845) | 260071 (20229) | 181982 (18134) |
| No. of unique reflections | 38874 (3369) | 36121 (3549) | 23945 (2386) |
†
R
merge = 
, where I
i(hkl) is the ith measurement of the intensity of reflection hkl and 〈I(hkl)〉 is the mean intensity of reflection hkl (Hall & McMahon, 2006 ▶).