Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| Crystal form | Form 1 (PEG) | Form 2 (malonate) |
|---|---|---|
| Wavelength (Å) | 0.9763 | 0.9508 |
| Resolution range (Å) | 62.16–1.855 (1.921–1.855) | 122–1.89 (1. 56–1.89) |
| Space group | C2221 | P212121 |
| Unit-cell parameters | ||
| a (Å) | 67.5 | 35.4 |
| b (Å) | 151.3 | 148.1 |
| c (Å) | 108.9 | 216.4 |
| α = β = γ (°) | 90 | 90 |
| Total reflections | 94280 (9359) | 1331276 (134370) |
| Unique reflections | 47406 (4684) | 92943 (9183) |
| Multiplicity | 2.0 (2.0) | 14.3 (14.6) |
| Completeness (%) | 99.59 (99.94) | 99.93 (100) |
| Mean I/σ(I) | 5.08 (1.14) | 21.56 (6.57) |
| Wilson B factor (Å2) | 24.67 | 20.79 |
| R merge | 0.09 (0.70) | 0.10 (0.6) |
| R meas † | 0.13 | 0.10 |
†
R
meas = 
, where Ii(hkl) is the observation of reflection hkl, 〈I(hkl)〉 is the weighted average intensity for all observations i of reflection hkl and N(hkl) is the number of observations of reflection hkl.