Table 2. Data-collection and processing statistics for the TTBK2–compound 1 complex.
Values in parentheses are for the outer shell.
| Diffraction source | X06SA (PXI) beamline, SLS |
| Wavelength (Å) | 0.98 |
| Temperature (K) | 100 |
| Detector | EIGER 16M |
| Crystal-to-detector distance (mm) | 206.15 |
| Rotation range per image (°) | 0.25 |
| Total rotation range (°) | 180 |
| Exposure time per image (s) | 1 |
| Space group | P212121 |
| a, b, c (Å) | 56.23, 114.68, 118.70 |
| α, β, γ (°) | 90, 90, 90 |
| Total No. of reflections | 514475 |
| No. of unique reflections | 147854 |
| Mosaicity (°) | 0.06 |
| Resolution range (Å) | 50–1.74 |
| Total No. of reflections | 514475 |
| No. of unique reflections | 147854 |
| Completeness (%) | 97.9 (95.4) |
| Multiplicity | 6.6 |
| R work/R free (%) | 19.4/23.4 |
| 〈I/σ(I)〉† | 16.75/0.95 |
| CC1/2 | 0.99 (0.52) |
| Overall B factor from Wilson plot (Å2) | 40.42 |
| R.s.m.d., bond distances (Å) | 0.016 |
| R.s.m.d., bond angles (°) | 1.47 |
| Ramachandran plot | |
| Preferred (%) | 97.22 |
| Allowed (%) | 2.78 |
| Disallowed (%) | 0.4 |
†
The resolution at which 〈I/σ(I)〉 falls below 2.0 is 1.9 Å. The cutoff value for 〈I/σ(I)〉 was based on a half-data-set correlation coefficient (CC1/2) cutoff value of 0.5.