Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| CLDS-NHDMAPPMgSO4 | CLDS-CH | |
|---|---|---|
| Beamline | BL-5A, PF, KEK | AR-NE3A, PF, KEK |
| Wavelength () | 1.0 | 1.0 |
| Temperature (K) | 95 | 95 |
| Detector | ADSC Quantum 315r CCD | ADSC Quantum 270 CCD |
| Crystal-to-detector distance (mm) | 214 | 229 |
| Rotation range per image () | 1.0 | 1.0 |
| Total rotation range () | 180 | 180 |
| Exposure time per image (s) | 0.9 | 1.0 |
| Space group | P1 | P212121 |
| a, b, c () | 46.9, 61.7, 82.2 | 39.0, 87.5, 113.6 |
| , , () | 74.0, 84.5, 86.0 | 90, 90, 90 |
| Resolution range () | 501.73 (1.761.73) | 502.00 (2.032.00) |
| Total No. of reflections | 154893 | 189589 |
| No. of unique reflections | 92115 | 27009 |
| Completeness (%) | 85.9 (95.5)† | 99.7 (100.0) |
| Multiplicity | 2.0 (2.0) | 7.0 (7.3) |
| I/(I) | 18.1 (1.8) | 21.8 (3.2) |
| R r.i.m. | 0.083 (0.434) | 0.117 (0.521) |
†
Owing to the ice rings observed in the diffraction image (Supplementary Fig. S1).