Table 1.
Data collection, refinement and stereochemistry
| Data collection | |
|---|---|
| Resolution (Å) | 50 – 2.3 |
| Wavelength (Å) | 0.97918 |
| Space Group | P3221 |
| Unit Cell Dimensions (a, b, c) Å | 118.16, 118.16, 105.90 |
| I/σ(last shell) | 17.9 (2.1) |
| 1Rsym (last shell) % | 0.107 (0.824) |
| Completeness (last shell) % | 99.9 (100.0) |
| Redundancy (last shell) | 5.5 (5.3) |
| Refinement | |
| Resolution (Å) | 50 – 2.3 |
| No. of reflections | 35497 |
| working | 33646 |
| free (% total) | 1851 (5.2%) |
| 2Rwork (last shell) (%) | 16.3 (19.8) |
| 2Rfree (last shell) (%) | 19.0 (21.2) |
| Structure and Stereochemistry | |
| No. of atoms | 3771 |
| protein | 3452 |
| solvent | 262 |
| nucleotide | 27 |
| SO4 | 30 |
| Ramachandran – most favored | 98.4% |
| Ramachandran – allowed | 100% |
| r.m.s.d. bond lengths (Å) | 0.004 |
| r.m.s.d. bond angles (°) | 0.901 |
1
Rsym = ΣΣj|Ij – 〈I〉|/ΣIj, where Ij is the intensity measurement for reflection j and 〈I〉 is the mean intensity for multiply recorded reflections.
2
Rwork, free = Σ||Fobs| – |Fcalc||/|Fobs|, where the working and free R-factors are calculated using the working and free reflection sets, respectively. The free reflections were held aside throughout refinement.