TABLE 1.
Heavy-atom derivatives and MIR statistics of HexPPs
| Data seta | Thimerosalb | C7H5ClHgO2 | C(HgOOCH3)4 |
|---|---|---|---|
| Space group | P3121 | P3121 | P3121 |
| Unit cell dimensions (Å) | a = b = 91.99, c = 121.68 | a = b = 92.28, c = 122.44 | a = b = 92.02, c = 121.28 |
| Resolution (Å) | 50-2.7 (2.8-2.7) | 50-2.8 (2.9-2.8) | 30-2.64 (2.76-2.64) |
| No. of observations | 59,726 (5,980) | 49,012 (5,014) | 93,050 (9,673) |
| Unique reflections | 16,805 (1,643) | 15,246 (1,500) | 17,777 (2,191) |
| Completeness (%) | 99.6 (99.7) | 99.3 (99.8) | 97.2 (99.5) |
| Rmerge (%) | 9.0 (48.9) | 10.4 (44.2) | 8.7 (47.8) |
| Avg I/σ(I) | 13.23 (2.69) | 10.67 (2.79) | 17.03 (2.77) |
| Phasing power | 0.28 | 0.45 | 0.26 |
| Mean overall figure of merit | 0.71 (50-2.8 Å) | ||
| No. of sites | 4 | 1 | 1 |
a
Numbers in parentheses are for the highest resolution shell.
b
Thimerosal is 2-(CH3CH2HgS)C6H4CO2Na.