Table 3.
Diffraction data processing and refinement statistics.
| SOR derivative | SOR-Hg2+ | Zn2+ | Iodoacetamide |
|---|---|---|---|
| Source | ESRF ID14-3 | ESRF ID14-3 | ESRF ID14-3 |
| Space group | I4 (79) | I4 (79) | I4 (79) |
| Unit cell parameters (Å) a | a = b = 161.88 | a = b = 162.07 | a = b = 161.90 |
| c = 154.37 | c = 154.24 | c = 154.27 | |
| Wavelength (Å) | 0.934 | 0.934 | 0.934 |
| No unique intensities | 68,600 | 213,677 | 172,862 |
| Redundancy | 15.0 | 1.9 | 2.8 |
| Resolution (outer shell) (Å) | 49.04–2.50 (2.53–2.50) | 38.20–1.70 (1.76–1.70) | 38.05–1.80 (1.85–1.80) |
| Completeness (outer shell) (%) | 99.9 (98.9) | 98.3 (94.1) | 94.4 |
| Rmerge* (outer shell) (%) | 8.1 (48.7) | 6.4 (45.9) | 5.5 (26.2) |
| I/s(I) (outer shell) | 33.3 (5.0) | 12.0 (1.8) | 16.7 (1.8) |
| Wilson B (Å2) | 43 | 19 | 19 |
| REFINEMENT | |||
| Refined structure | 1842 aa | 1842 aa | 1842 aa |
| 526 waters | 1382 waters | 477 waters | |
| Rwork (%) | 16.2 | 16.3 | 17.0 |
| Rfree (%) | 18.2 | 19.3 | 19.0 |
| R (%) | 16.7 | 16.2 | |
| Average ADP (Å2) | 29 | 21 | 29 |
| Bonds RMSD (Å) | 0.017 | 0.017 | 0.022 |
| Angles RMSD (°) | 0.974 | 1.220 | 1.710 |
*Rmerge = Σ∕Io − <I>|∕ΣIo, where <I> is the average of symmetry equivalent reflections and the summation extends over all observations Io for all unique reflections.