Table 1.
Data collection and refinement statistics
| Crystal form | KAu(CN)2 | Native |
|---|---|---|
| Data collection | ||
| Space group | P3221 | P3221 |
| Cell dimensions | ||
| a, b, c (Å) | 73.9, 73.9, 52.9 | 74.2, 74.2, 52.6 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Wavelength (Å) | 1.5418 | 0.9796 |
| X-ray source | CuKα | SSRF, BL17U1 |
| Resolution range (Å)a | 20–3.0 (3.05–3.00) | 50–1.4 (1.42–1.40) |
| Unique reflections | 3472 | 33 276 |
| Redundancy | 5.6 (4.6) | 6.2 (4.1) |
| I/σ | 9.5 (2.8) | 28.0 (2.3) |
| Completeness (%) | 99.3 (93.9) | 99.9 (99.9) |
| Rmergeb | 0.183 (0.376) | 0.113 (0.627) |
| Structure refinement | ||
| Resolution range (Å) | 20–1.4 (1.44–1.40) | |
| No. reflections | 31 419 | |
| No. atoms | 1187 | |
| Rworkc | 0.198 (0.239) | |
| Rfreed | 0.212 (0.248) | |
| Rmsd bond length (Å) | 0.007 | |
| Rmsd bond angles (°) | 1.029 |
aThe values for the data in the highest resolution shell are shown in parentheses.
bRmerge = ∑|Ii − Im|/∑Ii, where Ii is the intensity of the measured reflection and Im is the mean intensity of all symmetry-related reflections.
cRwork = ∑hkl|Fo − Fc|/∑hklFo, where Fo and Fc are the observed and calculated structure factor amplitudes of reflection hkl.
dRfree is the same as Rwork, but calculated on 5% reflections not used in refinement.