Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Trigonal form (native) | Orthorhombic form (native) | Orthorhombic form(SeMet derivative) | |
|---|---|---|---|
| Diffraction source | BM14, ESRF | PX-BL-21, RRCAT | BM14, ESRF |
| Wavelength (Å) | 0.97887 | 0.97947 | 0.97868 |
| Temperature (K) | 100 | 100 | 100 |
| Detector | MAR CCD 225 | MAR CCD 225 | MAR CCD 225 |
| Crystal-to-detector distance (mm) | 303 | 160 | 168 |
| Rotation range per image (°) | 0.5 | 0.5 | 0.25 |
| Total rotation range (°) | 91 | 180 | 180 |
| Exposure time per image (s) | 8 | 15 | 3 |
| Space group | P3121 or P3221 | P212121 | P212121 |
| a, b, c (Å) | 130.07, 130.07, 59.35 | 41.79, 64.21, 131.42 | 41.78, 63.94, 131.13 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 90 | 90, 90, 90 |
| Mosaicity (°) | 0.22 | 0.34 | 0.36 |
| Resolution range (Å) | 52.5–3.15 (3.32–3.15) | 131.4–1.5 (1.58–1.50) | 43.7–1.8 (1.90–1.80) |
| Total No. of reflections | 57471 | 375460 | 237737 |
| No. of unique reflections | 10257 | 56764 | 33112 |
| Completeness (%) | 99.9 (100.0) | 98.6 (90.7) | 99.6 (97.6) |
| Multiplicity | 5.6 (5.7) | 6.6 (4.2) | 7.2 (7.1) |
| 〈I/σ(I)〉 | 19.5 (2.6) | 18.3 (3.1) | 19.8 (4.0) |
| R meas | 0.08 (0.75) | 0.06 (0.47) | 0.08 (0.55) |
| Overall B factor from Wilson plot (Å2) | 35.1 | 17.9 | 33.3 |
| ΔAnom correlation between half sets | — | — | 0.72 (0.09) |
| Mid-Slope of Anom. Normal Probability | — | — | 1.57 |