Table 1. Data-collection details, scaling statistics and main crystallographic parameters of trigonal and monoclinic XendoU crystals.
Values in parentheses refer to the highest resolution shell.
| Trigonal | Monoclinic form A | Monoclinic form B | |
|---|---|---|---|
| X-ray source | XRD1, Elettra | XRD1, Elettra | ID14-EH1, ESRF |
| Wavelength (Å) | 1.2 | 1.2 | 0.934 |
| Resolution (Å) | 30.0–3.3 | 30.0–3.2 | 30.0–2.2 |
| Space group | P3121 | C2 | C2 |
| Unit-cell parameters (Å, °) | a = b = 83.36, c = 313.00 | a = 168.92, b = 53.48, c = 137.49, β = 119.24 | a = 164.45, b = 53.20, c = 133.47, β = 121.86 |
| No. of observations | 150023 | 116331 | 276703 |
| No. of unique reflections | 16906 | 17997 | 64530 |
| Average I/σ(I) | 12.0 | 10.4 | 8.8 |
| Completeness (%) | 92.0 (91.7) | 99.2 (97.9) | 96.0 (92.8) |
| Rmerge† | 0.066 (0.196) | 0.089 (0.33) | 0.17 (0.39) |
| Unit-cell volume (Å3) | 1887187 | 1083882 | 964575 |
| Molecules in ASU | 3 | 3 | 3 |
| Solvent content (%) | 57.43 | 50.59 | 46.01 |
| Mosaicity (°) | 0.40 | 0.66 | 1.04 |
†
R
merge = 
.