Table 1. X-ray crystallographic data and final protein model-refinement statistics for HEWL crystals soaked in K2PtI6 .
Values in parentheses are for the last shell.
| PDB code | 4owc |
| Data-collection temperature (K) | 100 |
| Data reduction | |
| Space group | P43212 |
| Unit-cell parameters () | a = b = 78.69, c = 36.94 |
| Crystal-to-detector distance (mm) | 50 |
| Observed reflections | 135236 |
| Unique reflections | 14174 |
| Resolution () | 27.821.62 (1.651.62) |
| Completeness (%) | 97.8 (79.0) |
| R merge (%) | 0.0893 (0.1779) |
| I/(I) | 16.2 (3.7) |
| Multiplicity | 8.7 (2.4) |
| Refinement | |
| Cruickshank DPI () | 0.09 |
| No. of atoms | |
| Protein atoms | 1001 |
| Water molecules | 105 |
| Pt and halogen atoms | 14 |
| Other bound molecules or ions† | 1 |
| Average B factors (2) | |
| Protein atoms | 16.6 |
| Water molecules | 23.3 |
| Pt and halogen atoms | 16.8 |
| Other bound molecules or ions† | 11.5 |
| R factor/R free (%) | 17.4/19.3 |
| R.m.s.d., bonds ()/angles () | 0.02/1.81 |
| Ramachandran values (%) | |
| Most favoured | 96.1 |
| Additional allowed | 3.9 |
| Disallowed | 0 |
†
The other bound atom to the protein is an Na ion.