Table 1. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
| Crystal form A | Crystal form B | |
|---|---|---|
| Space group | P212121 | P212121 |
| Unit-cell parameters (Å) | a = 79.7, b = 62.8, c = 105.8 | a = 60.1, b = 64.0, c = 103.6 |
| Temperature (K) | 295 | 120 |
| Wavelength (Å) | 0.8088 | 1.5418 |
| Crystal-to-detector distance (mm) | 170 | 100 |
| Resolution limits (Å) | 15–2.8 (2.9–2.8) | 20–2.69 (2.82–2.69) |
| Exposure time per image (s) | 4 | 300 |
| No. of observed reflections | 89516 | 44885 |
| No. of unique reflections | 15831 | 13250 |
| Average redundancy | 5.7 (5.8) | 3.19 (3.25) |
| Completeness (%) | 99.4 (99.6) | 98.7 (96.8) |
| Mean I/σ(I) | 17.2 (2.2) | 4.3 (2.1) |
| Rmerge† (%) | 9.8 (46.2) | 8.7 (34.9) |
| No. of molecules in ASU | 2 | 2 |
| Matthews coefficient (Å3 Da−1) | 2.2 | 1.7 |
| Solvent content (%) | 44 | 28 |
†
R
merge = 
, where Ii(hkl) is the intensity of an individual measurement of the reflection with Miller indices hkl and 〈I(hkl)〉 is the mean intensity of redundant measurements of that reflection.