Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| SeMet derivative | |||
|---|---|---|---|
| Peak | Inflection | Native | |
| Space group | P3121 | P3121 | P3121 |
| Unit-cell parameters () | |||
| a = b | 131.10 | 131.01 | 131.42 |
| c | 89.12 | 89.10 | 89.35 |
| Wavelength () | 0.97886 | 0.97944 | 1.0 |
| Resolution () | 502.2 (2.322.20) | 502.2 (2.322.20) | 502.5 (2.642.50) |
| Completeness (%) | 100 (100) | 100 (100) | 99.8 (100) |
| Total reflections | 478243 (68620) | 479269 (69164) | 329991 (49340) |
| Unique reflections | 45022 (6492) | 45076 (6469) | 31102 (4507) |
| Multiplicity | 10.6 (10.6) | 10.6 (10.6) | 10.6 (10.9) |
| R merge † (%) | 11.1 (94.5) | 10.6 (90.7) | 7.4 (86.3) |
| R p.i.m. (%) | 4.1 (31.9) | 3.6 (30.5) | 2.4 (27.3) |
| CC1/2 | 0.998 (0.913) | 0.999 (0.919) | 0.999 (0.945) |
| Mean I/(I) | 11.9 (2.5) | 12.3 (2.6) | 15.8 (2.8) |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and I(hkl) is the mean value of Ii(hkl) for all i measurements.