TABLE 1.
Experimental data on crystal structure determinationa
| Data set | Resolution (Å) | Rmerge (%) | No. of unique reflections | Total observations | Completeness (%) | Phasing power | No. of sites | <I>/<Isigma> |
|---|---|---|---|---|---|---|---|---|
| Native | 2.2 | 8.1 (50.0) | 22,016 | 576,575 | 99.4 (98.2) | 44 (2.0) | ||
| HgCl2 | 3.0 | 10.0 (39.8) | 8,706 | 59,020 | 97.2 (93.0) | 0.50 | 3 | 25 (1.9) |
| Trimethyl-Pb | 3.0 | 9.6 (40.3) | 8,619 | 55,739 | 96.0 (64.5) | 0.67 | 3 | 23 (2.3) |
Rmerge = Σ|Ij −<I>|/ΣIj, with Bijvoct pairs treated as equivalent for native and as different for derivatives. Total observations, the number of full and partial observations measured with non-negative intensity to the indicated resolution. Completeness, the percentage of possible unique reflections measured with I/σ(I) ≥ 0 to the indicated resolution. Phasing power = <FH>/Erms. No. of reflections, the number of reflections used in refinement for each resolution bin. R factor = Σ|FO − FC|/ΣFO for all amplitudes with F/σ(F) ≥ 0 measured in the indicated resolution bin; the free R factor is calculated with 5% of the data in each bin. Numbers in parentheses are values in the highest resolution shell. There are 121 water molecules in the current model.