Table 3. Data-collection and processing statistics.
Values in parentheses are for the outer shell.
| Native | Iodine derivative | |
|---|---|---|
| No. of crystals | 1 | 1 |
| X-ray source | MX2, LNLS | MX2, LNLS |
| Wavelength () | 1.459 | 1.8 |
| Temperature (K) | 100 | 100 |
| Detector | PILATUS 2M | PILATUS 2M |
| Crystal-to-detector distance (mm) | 151 | 130 |
| Rotation range per image () | 0.25 | 0.5 |
| Total rotation range () | 361.25 | 998 |
| Exposure time per image (s) | 1.2 | 1.2 |
| Resolution range () | 30.161.8 (1.841.80) | 31.532.0 (2.072.02) |
| Space group | P3121 | P3121 |
| Unit-cell parameters () | a = b = 43.42, c = 100.96 | a = b = 43.65, c = 114.37 |
| Averege mosaicity () | 0.46 | 0.73 |
| Total No. of reflections | 136618 | 292111 |
| No. of unique reflections | 10529 | 8502 |
| Multiplicity | 13.0 (3.3) | 34.4 (7.9) |
| CC1/2 (%) | 99.8 (90.7) | 99.7 (76.1) |
| Mean I/(I) | 14.0 (2.2) | 15.1 (2.0) |
| Completeness (%) | 97.9 (81.0) | 96.3 (72.0) |
| R merge † | 0.094 (0.197) | 0.142 (0.695) |
| R p.i.m. ‡ | 0.034 (0.173) | 0.031 (0.367) |
| Anomalous completeness (%) | 96.0 (70.3) | |
| Anomalous multiplicity | 18.4 (4.1) | |
| Anomalous CC1/2 (%) | 28.6 (22.9) | 74.5 (31.2) |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith observation and I(hkl) is the weighted average intensity for all observations.
‡
R
p.i.m. = 
, where Ii(hkl) is the intensity of the ith observation, I(hkl) is the weighted average intensity for all observations and N(hkl) is the multiplicity of reflection hkl.