(a).
Crystals 1, 2 and 3. X-ray source: Rigaku MicroMax-007. X-ray optics: VariMax HR; detector: Rigaku Saturn 944+; wavelength: 1.54 Å; space group: I213.
| Crystal 1 | Crystal 2 | Crystal 3 | ||||
|---|---|---|---|---|---|---|
| Cell dimensions: a = b = c (Å) | 77.96 | 77.59 | 78.42 | |||
| Exposure (s) | 45.0 | 15.0 | 45.0 | 15.0 | 45.0 | 15.0 |
| Scan range (°) | 50.0 | 3 × 50.0 | 50.0 | 3 × 50.0 | 50.0 | 3 × 50.0 |
| Resolution (Å)† | 50.00–2.00 (2.07–2.00) | 50.00–2.00 (2.07–2.00) | 50.00–1.95 (2.02–1.95) | 50.00–2.10 (2.18–2.10) | 50.00–1.95 (2.02–1.95) | 50.00–2.10 (2.18–2.10) |
| Rsym (%) | 5.3 (22.7) | 5.5 (44.5) | 4.8 (33.7) | 6.9 (38.8) | 3.9 (23.5) | 5.8 (48.8) |
| I/σI | 47.84 (6.4) | 66.21 (6.18) | 39.60 (4.71) | 53.16 (10.06) | 42.07 (5.58) | 51.52 (5.17) |
| Completeness (%) | 99.6 (99.8) | 99.8 (100.0) | 93.5 (61.1) | 98.4 (90.9) | 99.8 (100.0) | 98.4 (90.9) |
| Redundancy | 5.3 | 16.0 | 5.5 | 16.9 | 5.2 | 15.5 |