Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Crystal | DBD 329–440 (C381R)–TIR2 | DBD 329–440 (C381R)–TIR2 | Blended data |
|---|---|---|---|
| Diffraction source | GM/CA 23-ID-B | GM/CA 23-ID-B | GM/CA 23-ID-B |
| Wavelength (Å) | 0.97945 | 0.97945 | 0.97945 |
| Temperature (K) | 93 | 93 | 93 |
| Detector | MAR Mosaic CCD | MAR Mosaic CCD | MAR Mosaic CCD |
| Crystal-to-detector distance (mm) | 350 | 350 | 350 |
| Rotation range per image (°) | 0.5 | 0.5 | NA |
| Total rotation range (°) | 140 | 140 | NA |
| Exposure time per image (s) | 2 | 2 | NA |
| Space group | C2221 | C2221 | C2221 |
| a, b, c (Å) | 72.41, 167.01, 66.61 | 71.63, 166.29, 65.40 | 72.02, 166.65, 66.01 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Mosaicity (°) | 0.31 | 0.80 | NA |
| Resolution range (Å) | 47.04–3.75 (4.19–3.75) | 83.14–3.24 (3.5–3.24) | 46.71–4.17 (4.67–4.17) |
| Total No. of reflections | 48084 | 70866 | 67781 |
| No. of unique reflections | 4262 | 6468 | 3177 |
| Completeness (%) | 98.0 (98.7) | 99.6 (97.0) | 99.9 (100.0) |
| Multiplicity | 11.3 (11.5) | 11.0 (11.2) | 21.3 (22.3) |
| 〈I/σ(I)〉 | 13.0 (3.0) | 10.8 (2.8) | 20.5 (10.7) |
| R meas | 0.162 (1.066) | 0.215 (1.199) | 0.158 (0.476) |
| Overall B factor from Wilson plot (Å2) | 98.12 | 76.55 | 109.20 |