Table 1.
Data collection and MIR analysis
| Data set | Maximum resolution | Measured reflections | Unique reflections | Rmergea,b (%) | Completeness (%) | Number of sites | Rderivc (%) | Rcullisd (%) | Phasing powere | Used resolution |
| PCMBSf | 2.80 | 36749 | 14245 | 4.5 (6.8) | 72 (48) | 2 | 22.4 | 0.83 | 1.09 | 25–3.0 |
| EMPh | 2.80 | 75904 | 18955 | 6.0 (8.1) | 96 (91) | 2 | 24.3 | 0.79 | 1.22 | 25–3.0 |
| UO3Ac2 • 2H2O | 3.00 | 55982 | 14633 | 6.3 (9.5) | 91 (86) | 2 | 22.9 | 0.72 | 1.77 | 25–3.0 |
| PIPg | 2.80 | 51718 | 15007 | 6.6 (13.6) | 76 (54) | 2 | 23.8 | 0.71 | 1.75 | 25–3.0 |
| K2PtCl4 | 2.80 | 19944 | 12951 | 5.1 (9.0) | 64 (40) | 2 | 17.7 | 0.88 | 0.85 | 25–3.0 |
| K[Au(II)(CN)2] | 2.80 | 31518 | 15553 | 4.5 (6.4) | 79 (60) | 2 | 25.8 | 0.92 | 0.68 | 25–3.0 |
| PdCl2 | 2.80 | 27849 | 16425 | 3.8 (5.5) | 83 (62) | 2 | 16.4 | 0.94 | 0.56 | 25–3.0 |
| DFP-derivative | 1.80 | 235197 | 69158 | 2.4 (10.8) | 94 (97) | — | — | — | — | 15–1.8 |
| Native | 1.80 | 188976 | 49177 | 5.3 (13.8) | 68 (27) | — | — | — | — | 20–2.0 |
a Numbers in parentheses in the columns for Rmerge and Completeness correspond to data from the highest resolution shell.
bRmerge = ∑|Ii − Im/∑|m where Ii and Im are the observed intensity and mean intensity of related reflections respectively.
cRderiv = ∑|FPH − FP|/∑|FP|, where FPH is the structure–factor amplitude of the derivative crystal and FP is that of the native crystal.
dRcullis = ∑||FPH ± FP| − |FH(calc)||/∑|FPH − FP|, where FPH and FP are defined as above and FH(calc) is the calculated heavy atom structure–factor amplitude.
e Phasing power = FH/E, the root mean square (rms) heavy-atom structure–factor amplitude divided by the lack of closure.
f PCMBS = p-chlormercuriphenylsulfonic acid monosodium salt.
g PIP = Di-μ-iodobis(ethylenediamine)-di-platinum (II) nitrate.
h EMP = ethylene mercury phsophate.