Table 1. Comparison of the 3B5H10 crystal forms.
Values in parentheses are for the last resolution shell.
| Original | + Ethyl acetate | + Ethyl acetate + dehydration | |
|---|---|---|---|
| Resolution (Å) | 30.0–2.2 (2.52–2.50) | 30.0–2.2 (2.65–2.60) | 15–1.9 (2.00–1.90) |
| Maximum resolution of the weak wedge (Å) | 3.0 | 2.5 | 2.0 |
| Wavelength (Å) | 0.900 | 0.826 | 1.078 |
| Space group | P21212 | P21212 | P21 |
| Unit-cell parameters | |||
| a (Å) | 133.3 | 133.3 | 123.6 |
| b (Å) | 78.54 | 79.52 | 78.25 |
| c (Å) | 41.36 | 41.49 | 42.26 |
| β (°) | 90 | 90 | 90.3 |
| Average mosaicity (°) | 0.9 | 0.4 | 0.4 |
| Mosaicity of weak wedge (°) | 1.2 | 0.9 | 0.5 |
| Completeness (%) | 100 (94.4) | 99.5 (62.5) | 95.6 (79.7) |
| Redundancy | 8.9 (6.2) | 13.5 (8.97) | 3.2 (1.6) |
| 〈I/σ(I)〉† | 44.3 (10.7) | 39.2 (11.0) | 10.8 (5.2) |
| Rsym‡ | 4.2 (15.3) | 5.4 (22.1) | 8.1 (23.6) |
| Matthews coefficient (Å3 Da−1) | 2.19 | 2.22 | 2.06 |
| Molecules in asymmetric unit | 1 | 1 | 2 |
| Solvent content (%) | 43 | 44 | 40 |
†
〈I/σ(I)〉 = 
‡
R
sym = 
, where I
i,j is the intensity of the jth observation of the ith reflection and 〈I
i〉 is the average intensity of the ith reflection.