TABLE 1.
Statistics of the X-ray data collection
| BCh12 datasetb | Bch12-Br-S4 datasetc | |
|---|---|---|
| aRsym = Σ|I − ≤I>|/ΣI | ||
| bData collected using a Rigaku RU200 rotating anode X-ray source equipped with focusing mirrors and R-Axis IIc detector. | ||
| cData collected at NSLS beam-line X25 using a Brandeis CCD detector. | ||
| Resolution range (Å) | 16.0–2.5 | 15.0–2.5 |
| Wavelength (Å) | 1.5418 (CuKα) | 0.91939 (Bromine fluorescent peak) |
| Space group | C2 | C2 |
| Unit cell | ||
| a (Å) | 29.858 | 29.89 |
| b (Å) | 62.353 | 62.465 |
| c (Å) | 50.658 | 50.778 |
| β (°) | 97.973 | 98.22 |
| Total observations | 20977 | 56979 |
| Unique reflections | 2531 | 3175 |
| Intensity/σ intensity | 4.63 | 10.35 |
| (Last shell) | 1.24 | 2.55 |
| Completeness (%) | ||
| Overall | 78.6 | 98.6 |
| (Last shell) | 76.4 | 98.5 |
| Rsyma | ||
| Overall | 0.121 | 0.128 |
| (Last shell) | 0.555 | 0.342 |
| Rcross (with native dataset) | 0.120 | |
| Assymetric unit | 1 molecule | |
