Table 2. Data-collection statistics for the four crystal forms.
Values in parentheses are for the highest resolution shell.
| GA53BK form I | GA53BK form II | GA57BK form III | GA57BK form IV | |
|---|---|---|---|---|
| X-ray source | ID23-eh2 | SOLEIL PROXIMA 1 | SOLEIL PROXIMA 1 | SOLEIL PROXIMA 1 |
| Space group | I23 | P61212 | C2221 | C2 |
| Unit-cell parameters (Å, °) | a = b = c = 327.2 | a = b = 196.2, c = 281.8 | a = 89.5, b = 187.4, c = 149.0 | a = 163.9, b = 109.6, c = 102.0, β = 120.4 |
| Wavelength (Å) | 0.98 | 0.98 | 0.98 | 0.98 |
| Resolution range (Å) | 35–4.6 (4.8–4.6) | 35–4.0 (4.2–4.0) | 35–3.4 (3.6–3.4) | 35–2.7 (2.8–2.7) |
| No. of observations | 147454 (23253) | 198444 (27348) | 97456 (14819) | 146716 (4383) |
| Unique reflections | 32382 (5108) | 27390 (3677) | 17425 (2673) | 42470 (4283) |
| Completeness (%) | 99.6 (98.5) | 99.7 (99.2) | 98.6 (95.7) | 99.9 (98) |
| Redundancy | 4.55 (4.52) | 7.2 (7.2) | 6.5 (6.5) | 3.5 (3.5) |
| 〈I/σ(I)〉 | 8.83 (3.12) | 8.78 (2.43) | 10.75 (2.79) | 12.44 (2.24) |
| Rmerge† (%) | 17.1 (50.6) | 19.8 (66.3) | 14.2 (62.1) | 8.6 (72.6) |
†
R
merge = 
, where Ii(hkl) is the intensity of an individual reflection and 〈I(hkl)〉 is its mean value.