Table 1. Data-collection statistics.
Values for the highest resolution shell are given in parentheses.
| Native | Uranyl [UO2(AcO2)2] soak | SeMet MAD | |||
|---|---|---|---|---|---|
| Peak (λ1) | Remote (λ2) | Inflection (λ3) | |||
| X-ray source | ESRF, ID14-4 | ESRF, ID14-2 | ESRF, ID23 | ||
| Detector | ADSC scanner | ADSC scanner | MAR CCD | ||
| Space group | C2 | C2 | C2 | ||
| Unit-cell parameters | |||||
| a (Å) | 183.2 | 182.8 | 183.4 | ||
| b (Å) | 28.1 | 28..0 | 28.1 | ||
| c (Å) | 27.7 | 27.5 | 27.8 | ||
| β (°) | 96.5 | 96.0 | 96.5 | ||
| Wavelength (Å) | 0.976 | 0.9330 | 0.9794 | 0.9757 | 0.9797 |
| Resolution limit (Å) | 28–2.1 (2.2–2.1) | 26–3.2 (3.5–3.2) | 28–1.9 (2.0–1.9) | 28–2.3 (2.4–2.3) | 28–2.3 (2.4–2.3) |
| Completeness (%) | 99.9 (99.9) | 99.7 (99.7) | 99.7 (99.4) | 99.4 (99.0) | 99.7 (99.1) |
| Unique reflections | 8232 | 1815 | 11111 | 6408 | 6405 |
| Multiplicity | 4.3 (4.4) | 3.1 (3.1) | 4.7 (4.8) | 6.7 (7.1) | 6.7 (10.4) |
| Rmerge† | 6.6 (25.1) | 14.6 (34.3) | 5.4 (21.7) | 10.3 (29.8) | 7.8 (22.9) |
| I/σ(I) | 7.7 (2.9) | 2.4 (1.7) | 5.6 (2.7) | 4.0 (1.0) | 5.5 (2.9) |
| Ranom‡ | 7.7 (15.9) | 3.4 (15.4) | 4.7 (10.0) | 3.4 (8.5) | |
†
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.