Table 1.
X-ray data collection and refinement statistics
| Data collection | Native | KAu (CN)2 derivative |
|---|---|---|
| X ray wavelength (Å) | 1.5418 | 1.5418 |
| Space group | P43212 | P43212 |
| Cell dimensions (Å) | ||
| a, b, c (Å) | 60.87, 60.87, 126.9 | 61, 61, 126.95 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 1.75 | 2.03 |
| Rmerge total (final shell) (%) | 5.7 (43.3) | 7.1 (54.8) |
| I/σI total (final shell) | 61.2 (2.1) | 76.5 (3.6) |
| Completeness total (final shell) (%) | 96.6 (80.1) | 96.4 (85.1) |
| Redundancy | 25.8 | 46.2 |
| Refinement | ||
| Resolution (Å) | 1.75 | 2.03 |
| No. of reflections | 24031 | 15512 |
| Rwork/Rfree (%) | 19.7/23.9 | 19.1/23.5 |
| No. of atoms | ||
| Protein (non-H atoms) | 1545 | 1465 |
| Gold (I) Cyanide ion | - | 9 |
| Phosphates | 2 | 2 |
| Isopropanol | 2 | - |
| Glycerol | - | 3 |
| Chloride ion | 1 | - |
| Water | 111 | 108 |
| B factor (Å2) | 35.2 | 35.6 |
| Protein (non-H atoms) | 34.8 | 35.1 |
| Gold (I) Cyanide ion | - | 46.0 |
| Phosphates | 42.4 | 40.0 |
| Isopropanol | 43.7 | - |
| Glycerol | - | 43.2 |
| Chloride ion | 33.1 | - |
| Water | 39.7 | 39.2 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | 0.007 |
| Bond angles (°) | 0.991 | 1.102 |
Values in parentheses are for highest-resolution shell. Each data set was collected from single crystal.