Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| SeMet-labelled | ||||
|---|---|---|---|---|
| Native | Peak | Inflection | Remote | |
| Space group | P43212 | P43212 | ||
| Wavelength (Å) | 1.0000 | 0.97935 | 0.97958 | 0.97168 |
| Unit-cell parameters (Å) | a = b = 98.05, c = 106.13 | a = b = 97.77, c = 106.33 | a = b = 97.76, c = 106.32 | a = b = 97.77, c = 106.33 |
| Resolution range (Å) | 50–1.5 (1.55–1.50) | 50–2.0 (2.07–2.00) | 50–2.0 (2.07–2.00) | 50–2.0 (2.07–2.00) |
| Total reflections | 1993499 | 1037163 | 1024513 | 1008845 |
| Unique reflections | 80774 | 35632 | 35509 | 35665 |
| Multiplicity | 24.7 (20.2) | 29.1 (29.1) | 28.9 (28.1) | 28.3 (24.3) |
| Completeness (%) | 97.0 (70.8) | 100 (100) | 100 (100) | 100 (100) |
| Rmerge† (%) | 5.5 (22.2) | 12.9 (41.6) | 13.3 (49.3) | 15.1 (56.2) |
| 〈I/σ(I)〉 | 92.7 (12.5) | 26.3 (6.7) | 24.8 (5.6) | 17.7 (5.0) |
| Anomalous statistics | ||||
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) | |
| Multiplicity | 15.1 (14.3) | 15.1 (14.3) | 15.1 (14.3) | |
| Signal-to-noise ratio | 1.47 (0.27) | 0.74 (0.00) | 0.77 (0.18) | |
†
R
merge = 
, where I
i(hkl) represents the observed intensity, 〈I(hkl)〉 represents the average intensity and i counts through all symmetry-related reflections.