Table 2.
Data collection and MIR phasing statistics calculated by sharp (22)
| Values
|
||||||
|---|---|---|---|---|---|---|
| Data | Native (form I) | Hg1 | Hg2 | Ir | Se-Met | Native (form II) |
| Rmerge, % | 3.9 | 11.3 | 9.1 | 12.3 | 11.2 | 4.5 |
| Dmin, Å | 1.9 | 3.0 | 3.0 | 3.0 | 2.6 | 1.8 |
| Completeness, % | 92.3 | 96.1 | 99.4 | 81.0 | 98.7 | 96.7 |
| Riso, % | — | 20.0 | 30.2 | 29.1 | 14.5 | — |
| Rcullis, % | — | 76.0 | 88.0 | 89.0 | 46.0 | — |
| Phasing power | — | 1.5 | 1.2 | 1.2 | 4.4 | — |
| Overall FOM = 0.65 (for 2.6-Å data set) | ||||||
Hg1 and Hg2 are mercuric acetate and mercuric chloride derivatives, respectively; Ir is K2IrCl6. Rmerge = ΣhklΣi[|Ii(hkl) − 〈I(hkl)〉|/Ii(hkl)]. Riso = Σhkl[∥FPH| − |FP∥/|FP|]. Rcullis = Σh01[∥FPH − FP| − |FH(calc)∥/Σh01|FPH − FP]. Phasing power = rms (|FH|/E), where E = residual lack of closure error. Figure of merit (FOM) = |F(hkl)best|/F(hkl).