Table I. Crystallographic data and refinement statistics.
| Crystallographic data | Native | CH3HgNO3 derivative |
|---|---|---|
| Resolution (Å) | 51–3.00 | 60–3.4 |
| Completeness | ||
| overall (last shell) | 98.5 (96.7) | 94.5 (96.5) |
| last shell (range Å) | 3.05–3.00 | 3.52–3.4 |
| Unique reflections | 31747 | 20936 |
| Average redundancy | 5.2 | 3.9 |
| Rmerge (%) | ||
| overall (last shell) | 4.2 (58.3) | 7.8 (56.5) |
| last shell (range Å) | (3.05–3.00) | (3.52–3.4) |
| <I/σ> | 30.4 | 11.8 |
| Phasing power | 1.14 | |
| RCullis | 0.82 | |
| Unit cell | P21212 | |
| a (Å) | 142.679 | 143.172 |
| b (Å) | 144.389 | 144.100 |
| c (Å) |
75.932 |
75.319 |
| Structure refinement | ||
| Resolution (Å) | 51–3.15 | |
| Rworka 51–3.15 (3.18–3.15) (%) | 25.6 (42.5) | |
| Rfreeb 51–3.15 (3.18–3.15) (%) | 28.5 (46.3) | |
| Reflections work/free | 24785 / 2735 | |
| Atoms (two copies/ASU) | ||
| total | 6716 | |
| protein | 4596 | |
| DNA | 2120 | |
| R.m.s. deviations | ||
| bond length (Å) | 0.007 | |
| bond angle (°) | 1.42 | |
| Ramachandran plotc | ||
| favored (%) | 77.9 | |
| allowed (%) | 20.5 | |
| generously allowed (%) | 1.2 | |
| disallowed (%) | 0.4 | |
| Average B-values (Å2) | 81.9 | |
aRefined with anisotropic B-factor correction and bulk solvent correction.
bRfree was calculated using 10% of the data chosen randomly and omitted from the refinement and Rwork.
cCategories as defined by the PROCHECK analysis.