Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Native | KI soaked | |
|---|---|---|
| Diffraction source | Beamline 23-ID-B, APS | Beamline 23-ID-B, APS |
| Wavelength (Å) | 1.0332 | 1.8233 |
| Temperature (K) | 100 | 100 |
| Detector | Dectris EIGER X 16M | Dectris EIGER X 16M |
| Crystal-to-detector distance (mm) | 219.1 | 199.4 |
| Rotation range per image (°) | 0.2 | 0.2 |
| Total rotation range (°) | 180 | 360 |
| Exposure time per image (s) | 0.2 | 0.2 |
| Space group | C2221 | C2221 |
| a, b, c (Å) | 59.83, 116.13, 129.88 | 59.93, 116.08, 131.03 |
| Mosaicity (°) | 0.14 | 0.15 |
| Resolution range (Å) | 34.7–1.50 (1.59–1.50) | 49.3–2.38 (2.53–2.40) |
| Total No. of reflections | 440004 (21559) | 198086 (8709) |
| No. of unique reflections | 70922 (5926) | 17513 (1990) |
| Completeness (%) | 97.6 (87.1) | 93.7 (66.8) |
| Multiplicity | 6.2 (3.9) | 11.3 (4.4) |
| 〈I/σ(I)〉 | 14.1 (0.63)† | 14.1 (1.8)‡ |
| R meas | 0.061 (1.90) | 0.120 (0.47) |
| CC1/2 | 1.00 (0.37) | 0.998 (0.88) |
| Overall B factor from Wilson plot (Å2) | 32 | 50 |
†
〈I/σ(I)〉 falls below 2.0 at 1.67 Å resolution.
‡
〈I/σ(I)〉 falls below 2.0 at 2.47 Å resolution.