TABLE 2.
Crystallographic data statistics
| Data | Minimal CRD from mincle with monobutanoyl trehalose | Extended CRD from mincle with trehalose | Extended CRD from mincle with brartemicin | Extended CRD from mincle with brartemicin analog |
|---|---|---|---|---|
| Space group | P21 | P3121 | P3121 | P3121 |
| Unit cell parameters | a = 66.5 Å b = 46.7 Å | a = b = 97.8 Å | a = b = 98.3 Å | a = b = 98.4 Å |
| c = 77.9 Å ß = 101.2° | c = 45.2 Å | c = 45.6 Å | c = 45.7 Å | |
| Number of copies in asymmetric unit | 3 | 1 | 1 | 1 |
| Beamline for data collectiona | SSRL 11-1 | APS 23ID-B | SSRL 12-2 | SSRL 12-2 |
| Wavelength (Å) | 1.03317 | 1.03320 | 0.97946 | 0.97946 |
| Resolution Å (last shell) | 38.2-2.10 (2.21-2.10) | 48.9-2.60 (2.72-2.60) | 33.5-2.20 (2.27-2.20) | 33.5-1.80 (1.83-1.80) |
| Rsym (last shell)b | 8.5 (46.7) | 10.2 (48.1) | 7.8 (35.7) | 5.6 (53.5) |
| Mean (I) half-set correlation (CC1/2) | 0.998 (0.917) | 0.994 (0.759) | 0.997 (0.933) | 0.998 (0.845) |
| Mean ((I)/σ(I)) (last shell) | 13.7 (3.5) | 9.7 (2.3) | 10.8 (4.1) | 14.5 (2.9) |
| % Complete (last shell) | 98.0 (95.1) | 98.6 (97.4) | 99.5 (97.8) | 99.5 (94.2) |
| Number of unique reflections | 27266 | 7737 | 13146 | 23855 |
| Average multiplicity (last shell) | 4.5 (4.3) | 4.3 (4.0) | 5.0 (5.0) | 5.0 (4.8) |
a SSRL, Stanford Synchrotron Radiation Lightsource; APS, Advanced Photon Source.
b Rsym = ΣhΣi(|Ii(h) − 〈I(h)〉|)/ΣhΣi Ii(h), where Ii(h) = observed intensity, and 〈I(h)〉 = mean intensity obtained from multiple measurements.