Table 2.
Selected crystallographic data for SopB(275–323)
| Crystal | Native | HgCl2 | KAuCl4 |
|---|---|---|---|
| Space group | C2 | C2 | C2 |
| Cell dimensions (Å) | a = 89.7, b = 46.2, c = 36.4 | a = 89.3, b = 46.1, c = 36.4 | a = 89.1, b = 46.2, c = 36.5 |
| β = 100.8° | β = 100.3° | β = 100.4° | |
| Resolution (Å) | 30.73–1.99 | 28.11–2.40 | 35.89–2.40 |
| Overall Rsym (%)a | 4.1 (14.3)b | 9.1 (29.7) | 5.2 (11.2) |
| Overall I/σ(I) | 12.1 (4.8) | 9.7 (2.1) | 8.9 (3.0) |
| No. of total reflections | 19 383 | 9852 | 7018 |
| No. of unique reflections | 9905 | 5425 | 4968 |
| Refinement statistics | |||
| Space group | C2 | ||
| Cell constants (Å) | a = 89.1, b = 45.7, c = 36.5 | ||
| β = 100.8° | |||
| Resolution (Å) | 43.85–1.58 | ||
| Overall Rsym (%)a | 5.4 (30.2)b | ||
| Overall I/σ(I) | 10.1 (2.1) | ||
| No. of total reflections | 29 836 | ||
| No. of unique reflections | 18 124 | ||
| Rwork/Rfree (%)c | 19.8/23.1 | ||
| RMSD | |||
| Bond angles (°) | 1.61 | ||
| Bond lengths (Å) | 0.012 | ||
| Ramachandran analysis | |||
| Most favored (%/n) | 91.9/113 | ||
| Add. allowed (%/n) | 8.1/10 | ||
| Gen. allowed (%/n) | 0/0 | ||
| Disallowed (%/n) | 0/0 |
aRsym = ΣΣ|Ihkl − Ihkl(j)|/ ΣIhkl, where Ihkl(j) is observed intensity and Ihkl is the final average value of intensity.
bValues in parentheses are for the highest resolution shell.
cRwork = Σ||Fobs| − |Fcalc||/Σ|Fobs| and Rfree = Σ||Fobs| − |Fcalc||/Σ|Fobs|; where all reflections belong to a test set of 5% randomly selected data.