Table 2. Data collection statistics and molecular replacement solutions.
For Crystal 4B (iii) statistics have been included for data from a single crystal before (isotropic) and after anisotropic truncation and scaling using STARANISO. Values in parentheses are for the highest-resolution shell.
| Data collection | Crystal Fig 4B (iii) | Crystal Fig. 4B (iv) | Crystal Fig. 4D (v) | |
|---|---|---|---|---|
| Beamline | I04 | I04-1 | I03 | |
| Wavelength (Å) | 0.9999 | 0.9159 | 0.9793 | |
| Processing package | autoPROC + STARANISO | XIA2 3dii | XIA2 DIALS | |
| Space group | C 2 | P 2 1 | C 2 | |
| Cell dimensions | ||||
| a, b, c (Å) | 273.3, 88.0, 127.9 | 123.8, 122.9, 159.9 | 186.2, 57.1, 129.2 | |
| α, β, γ (°) | 90, 114, 90 | 90, 95, 90 | 90, 100, 90 | |
| Isotropic | Anisotropic | |||
| Resolution (Å) | 124.71 – 4.97
(5.05 – 4.97) |
124.71 – 4.55
(5.00 – 4.55) |
123.27 – 3.49
(3.55 – 3.49) |
54.53 – 2.52
(2.56 – 2.52) |
| R merge | 0.438 (2.187) | 0.198 (0.507) | 0.161 (1.572) | 0.072 (2.438) |
| R pim | 0.279 (1.366) | 0.127 (0.323) | 0.067 (0.663) | 0.031 (1.028) |
| CC 1/2 | 0.967 (0.322) | 0.987 (0.704) | 0.992 (0.714) | 0.999 (0.813) |
| I/σ I | 1.9 (0.5) | 3.4 (1.8) | 6.9 (1.0) | 10.9 (0.8) |
| Completeness (%) | 99.8 (99.8) | e
* 80.0 (56.7)
s * 39.2 (8.1) |
99.8 (99.9) | 99.8 (98.0) |
| Redundancy | 3.4 (3.5) | 3.4 (3.4) | 6.9 (6.6) | 6.7 (6.6) |
| Molecular replacement | ||||
| # CD1-β 2m/ASU | 4 | 6 | 2 | |
*ellipsoidal (e) and spherical (s) completeness are quoted for anisotropic data processing using STARANISO.