Table 3.
Crystal parameters and diffraction data statistics.
| Crystal | RB69 Soc native hexagonal form |
RB69 Soc hexagonal form, uranium derivative |
RB69 Soc native orthorhombic form |
RB69 Soc native hexagonal form Collected at Advanced Photon Source |
|---|---|---|---|---|
| Space group and unit cell parameters, Å |
P61 a=b=49.09 c=198.187 |
P61 a=b=48.85 c=198.21 |
C2221 a=39.22 b=88.62 c=81.95 |
P61 a=b=49.128 c=198.674 |
| Wavelength, Å | 1.5418 | 1.072 | ||
| Detector | Rigaku Raxis IV++ | MAR CCD 165 | ||
| Resolution, Å | 2.30 | 2.30 | 2.26 | 1.9 |
| No. of unique reflections |
11989 | 11827 | 7033 | 21202 |
| Redundancy, ratio | 7.7 | 7.4 | 5.4 | 7.4 |
| Completeness, % | 99.3 | 99.1 | 99.5 | 99.2 |
| Rsym, % | 8.0 | 7.5 | 5.8 | 5.2 |
| Mosaicity (°) | 0.72 | 0.44 | 0.53 | 0.37 |
| I/σ(I) | 35.5 | 40.3 | 21.2 | 33.2 |
| % of reflections with I/σ(I) < 2 |
9.4 | 7.9 | 8.0 | 2.5 |
| Last resolution shell (Å) |
2.38-2.30 | 2.38-2.30 | 2.33-2.26 | 1.97-1.90 |
| Rsym, last shell % | 44.2 | 36.3 | 28.3 | 20.0 |
| I/σ(I), outermost shell |
6.4 | 8.1 | 5.0 | 13.1 |
| % of reflections with I/σ(I) < 2, outermost shell |
23.2 | 18.5 | 18.7 | 8.1 |