Table 1.
Data collection and refinement statistics
| Statistics | CHUP1_756–982/C864S (SeMet) | CHUP1_716–982 (Native) |
|---|---|---|
| Data collection | ||
| Space group | P6222 | I213 |
| Cell dimensions | ||
| a, b, c (Å) | 123.3, 123.3, 160.8 | 180.7, 180.7, 180.7 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 50.0 to 2.8 (2.85 to 2.80) |
50.0 to 3.0 (3.05 to 3.00) |
| Rmerge | 0.201 (>1) | 0.114 (>1) |
| I/σI | 27.2 (2.2) | 30.6 (2.2) |
| Unique reflections | 18,407 (882) | 19,727 (973) |
| Completeness (%) | 99.9 (100.0) | 99.9 (100.0) |
| Redundancy | 41.9 (43.8) | 21.7 (22.8) |
| Refinement | ||
| Resolution (Å) | 50.0 to 2.8 | 50.0 to 3.0 |
| No. reflections | 18,407 | 19,727 |
| Rwork/Rfree | 0.202/0.228 | 0.174/0.224 |
| No. atoms | ||
| Protein | 1,815 | 3,791 |
| Water | 7 | 0 |
| B-factors (Å2) | ||
| Protein | 72.0 | 94.8 |
| Water | 57.5 | |
| Rms deviations | ||
| Bond lengths (Å) | 0.009 | 0.010 |
| Bond angles (°) | 1.09 | 1.29 |
| PDB ID | 8WAF | 8WAG |
Values in parentheses are for highest-resolution shell. The Rfree value was calculated for the R factor using a test set (5%) of reflections not used in the refinement.
Rms, root-mean-square.