Table 1. FH-678402H diffraction data-collection statistics.
Values in parentheses correspond to the highest resolution shell.
| Data set | Native | SeMet 1 peak | SeMet 2 peak | SeMet 4 remote | Sulfur 1 | Sulfur 2 | NaBr soak 1 | NaBr soak 2 |
|---|---|---|---|---|---|---|---|---|
| Wavelength (Å) | 0.978 | 0.979 | 0.979 | 0.975 | 1.20 | 0.815 | 0.920 | 0.920 |
| Space group | C2221 | C2221 | C2221 | C2221 | C2221 | C2221 | C2221 | C2221 |
| Unit-cell parameters | ||||||||
| a (Å) | 74.7 | 75.0 | 75.5 | 75.6 | 75.0 | 74.8 | 75.5 | 75.3 |
| b (Å) | 92.5 | 92.5 | 90.5 | 90.7 | 93.0 | 92.6 | 90.9 | 91.1 |
| c (Å) | 57.3 | 57.1 | 56.6 | 56.5 | 57.2 | 57.5 | 57.2 | 57.7 |
| α = β = γ (°) | 90 | 90 | 90 | 90 | 90 | 90 | 90 | 90 |
| Resolution (Å) | 20.0–2.35 (2.48–2.35) | 35.9–2.50 (2.64–2.50) | 31.4–2.9 (3.1–2.9) | 31.4–2.8 (3.0–2.8) | 46.5–2.9 (3.0–2.9) | 40.9–2.9 (3.1–2.9) | 31.5–3.10 (3.27–3.10) | 29.0–3.30 (3.48–3.30) |
| Completeness | 98.1 (88.9) | 99.4 (99.9) | 99.8 (100) | 99.9 (99.9) | 99.8 (98.3) | 100 (100) | 99.8 (99.9) | 99.6 (99.9) |
| Multiplicity | 6.8 (5.6) | 3.7 (3.8) | 7.7 (8.0) | 7.5 (7.7) | 11.0 (7.4) | 13.6 (14.4) | 5.3 (5.5) | 5.7 (6.0) |
| Unique reflections | 8392 (1075) | 7083 (1011) | 4526 (641) | 5030 (727) | 4224 (153) | 4676 (669) | 3788 (550) | 3163 (451) |
| Rmerge† (%) | 9 (42.7) | 8 (35.2) | 9.5 (30.3) | 9.3 (33.3) | 11.1 (34.3) | 8.7 (16.8) | 12.2 (38.5) | 1 (22.4) |
| I/σ(I) | 16.0 (4.4) | 12.5 (3.0) | 18.2 (6.0) | 17.7 (5.2) | 21.0 (5.2) | 25.5 (12.5) | 13.5 (5.5) | 16.3 (7.0) |
| Ranom‡ (%) | — | 5.3 (35) | 18 (35) | 18 (35) | 16 (34) | 15.3 (20) | 18.2 (67) | 29 (61) |
†
R
merge = 100 × 
, where I(h)i is the ith observation of reflection h and 〈I(h)〉 is the mean intensity of all observations of h.
‡
R
anom = 100 × 
, where 〈I
+〉 and 〈I
−〉 are the mean intensities of the Bijvoet pairs for observation h.