Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Unliganded StTP | StTP–THM | StTP–URI | |
|---|---|---|---|
| Diffraction source | Beamline 14.1, BESSY | Beamline 14.1, BESSY | Beamline 14.1, BESSY |
| Wavelength (Å) | 0.918 | 0.918 | 0.918 |
| Temperature (K) | 100 | 100 | 100 |
| Detector | Pilatus 6M | Pilatus 6M | Pilatus 6M |
| Crystal-to-detector distance (mm) | 350 | 550 | 526 |
| Rotation range per image (°) | 0.1 | 0.1 | 0.2 |
| Total rotation range (°) | 200 | 120 | 120 |
| Exposure time per image (s) | 1 | 1 | 1 |
| Space group | P21212 | I4 | I4 |
| a, b, c (Å) | 114.94, 171.21, 45.34 | 190.92, 190.92, 57.72 | 193.93, 193.93, 57.73 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Mosaicity (°) | 0.23 | 0.11 | 0.16 |
| Resolution range (Å) | 47.72–2.05 (2.09–2.05) | 39.02–2.55 (2.59–2.55) | 48.06–2.43 (2.57–2.43) |
| Total No. of reflections | 207489 | 142010 | 173860 |
| No. of unique reflections | 58911 | 64691 | 37930 |
| Completeness (%) | 95.4 (99.6) | 97.4 (94.1) | 92.8 (92.1) |
| Multiplicity | 2.8 (2.6) | 4.5 (4.5) | 4.6 (4.7) |
| 〈I/σ(I)〉 | 15.70 (1.55) | 15.72 (1.91) | 11.97 (1.77) |
| CC1/2 (%) | 99.8 (65.6) | 99.9 (67.4) | 99.9 (91.9) |
| R r.i.m. | 0.057 (0.969) | 0.071 (0.863) | 0.077 (0.557) |
| Overall B factor from Wilson plot (Å2) | 44.5 | 68.2 | 62.6 |