Table I. Data collection and refinement statistics.
| Data set | Native | CH3HgNO3 | K2HgI4 |
|---|---|---|---|
| Diffraction dataa | |||
| resolution range (Å) | 20–2.6 | 20–3.0 | 20–2.9 |
| completeness (%) | 91.0 (64.0) | 84.0 (67.4) | 98.0 (87.3) |
| total reflections | 56 260 | 24 196 | 53 855 |
| unique reflections | 16 338 | 9920 | 12 769 |
| Rmerge(%)b | 8.7 (28.4) | 12.5 (24.0) | 13.8 (30.0) |
| I/σ | 9.0 (2.2) | 6.4 (2.5) | 8.3 (2.1) |
| Phasing | |||
| Rnat (%)c | – | 21.4 | 20.2 |
| heavy atom binding sites | – | 8 | 7 |
| phasing power | – | 1.69 | 1.67 |
| Refinement statistics | |||
| Rcryst (%); working setd | 17.2 (no I/σI cutoff) | ||
| Rcryst (%); free setd | 23.5 (no I/σI cutoff) | ||
| r.m.s.d. bond lengths (Å) | 0.006 | ||
| r.m.s.d. bond angles (degrees) | 1.4 |
aData sets were collected at 293K using CuKα radiation. Values in parentheses refer to the outermost 0.1 Å resolution shell.
bRmerge = Σhkl|I – <I>|/ΣhklI, where I is the intensity of a reflection hkl and <I> is the average over symmetry-related observations of hkl.
cRnat = Σhkl|Fder – Fnat|/Σhkl(Fder + Fnat), where Fder and Fnat are derivative and native structure factors, respectively.
dRcryst = Σhkl|Fobs – Fcalc|/ΣhklFobs, where Fobs and Fcalc are observed and calculated structure factors, respectively. Free set (Brünger, 1992) contains 5% of the data.