Table 1. Data collection and refinement statistics for Hg2+-MerR.
| Diffraction data | |
|---|---|
| X-Ray source | Synchrotron |
| Wavelength/Å | 1.0069 |
| Detector | ADSC QUANTUM 315r CCD |
| Diffraction conditions | 100 K under N2 cryostream |
| Space group | P 31 2 1 |
| Cell constants | 75.01 Å 75.01 Å 97.76 Å |
| a, b, c, α, β, γ | 90.00° 90.00° 120.00° |
| Resolution (Å) | 30−2.7 (2.8−2.7)* |
| Rsym or Remerge | 0.077 (0.954) |
| % Data completeness (in resolution range) | 98.4 (98.9) |
| <I/σ(I)> | 31.05 (1.60) |
| Redundancy | 3.8 (3.9) |
| Refinement | |
| Refinement program | REFMAC 5.7.0029 |
| Resolution (Å) | 29.77–2.80 |
| No. unique reflections | 7531 |
| R work/R free | 0.230/0.266 |
| No. atoms | |
| Protein | 1810 |
| Ligand | 2 |
| Water | 1 |
| B-factors | |
| Protein | 93.570 |
| Ligand | 127.185 |
| Water | 68.010 |
| R.m.s. deviations from ideality | |
| Bond lengths/Å | 0.007 |
| Bond angles/◦ | 1.033 |
| Ramachandran plot** | |
| Favored (%) | 98.2% |
| Allowed (%) | 1.8% |
| Disallowed (%) | 0 |
| Protein Data Bank code | 5CRL |
*The highest-resolution shell is shown in parentheses.
**Ramachandran plot was calculated using RAMPAGE in the CCP4 suite.