Table 2. Data collection and processing.
Values in parentheses are for the outer shell.
| Native | Derivative | |
|---|---|---|
| Diffraction source | W01B-MX2, LNLS | W01B-MX2, LNLS |
| Wavelength (Å) | 1.000 | 1.459 |
| Temperature (K) | 100 | 100 |
| Detector | MAR Mosaic 225 CCD | MAR Mosaic 225 CCD |
| Crystal-to-detector distance (mm) | 89 | 99 |
| Rotation range per image (°) | 1.0 | 1.0 |
| Total rotation range (°) | 220 | 960 |
| Exposure time per image (s) | 20 | 20 |
| Space group | P21 | P21 |
| a, b, c (Å) | 26.1, 65.2, 27.7 | 26.4, 64.0, 27.7 |
| α, β, γ (°) | 90, 116.5, 90 | 90, 117.6, 90 |
| Mosaicity (°) | 0.18 | 0.57 |
| Resolution range (Å) | 65.2–1.40 (1.48–1.40) | 23.4–1.80 (1.89–1.80) |
| Total No. of reflections | 74704 (10645) | 144451 (20019) |
| No. of unique reflections | 16291 (2367) | 7491 (1058) |
| Completeness (%) | 99.5 (98.8) | 98.0 (94.8) |
| Multiplicity | 4.6 (4.5) | 19.3 (18.9) |
| 〈I/σ(I)〉 | 11.0 (1.2) | 25.7 (6.7) |
| R r.i.m. † | 0.080 (1.583) | 0.075 (0.371) |
| R p.i.m. ‡ | 0.037 (0.734) | 0.017 (0.084) |
| Half-set correlation CC1/2 | 0.998 (0.568) | 1.000 (0.985) |
| Anomalous half-set correlation CCanom | 0.853 (0.235) | |
| Overall B factor from Wilson plot (Å2) | 18.3 | 22.6 |
†
R
r.i.m. = 
.
‡
R
p.i.m. = 
.