Extended Data Table 1. Data collection, phasing and refinement statistics.
| Native | Derivative 1 Na6(H2W12O40) cluster | Derivative 2 Hg(OOCCH3)2 | Derivative 3 SeMet | |
|---|---|---|---|---|
| Data Collection | ||||
| Space group (no.) | P21 (3) | P21 (3) | P21 (3) | P21 (3) |
| Cell dimensions | ||||
| a, b, c (Å) | 124.7, 166.3, 196.3 | 122.7, 165.7, 195.5 | 123.0, 167.7, 192.6 | 120.6, 166.0, 190.6 |
| α β, γ (°) | 90, 107.4, 90 | 90.0, 107.0, 90.0 | 90.0, 106.1, 90.0 | 90.0, 104.8, 90.0 |
| Wavelength (Å) | 1.0367 | 1.2140 | 1.0070 | 0.9793 |
| Resolution range (Å) | 49.9 - 2.9 (3.0 - 2.9) | 29.9 - 4.0 (4.1 - 4.0) | 29.6 - 3.3 (3.4 - 3.3) | 29.9 - 4.0 (4.1 - 4.0) |
| No. unique reflections | 167,947 (16,075) | 123,839 (8,833) | 217,719 (18,541) | 120,164 (8,267) |
| Completeness (%) | 99.3 (98.9) | 99.5 (99.6) | 99.6 (99.5) | 99.4 (99.5) |
| I/σ(I) | 11.28 (0.95) | 11.16 (1.92) | 11.02 (1.21) | 5.47 (1.06) |
| Rmeas (%) | 20.1 (491.6) | 26.1 (239.8) | 15.3 (227.3) | 38.3 (343.7) |
| CC1/2(%) | 99.9 (48.8) | 99.9 (84.8) | 99.9 (74.3) | 99.4 (63.1) |
| Redundancy | 18.8 (18.5) | 17.2 (17.2) | 6.6 (6.6) | 7.1 (7.3) |
| Phasing | ||||
| No. sites | 10 | 21 | ||
| Phasing Power (ano) | 0.737 (29.9 - 4.0Å) | 0.593 (29.6 - 3.3Å) | ||
| Figure of Merit (SHARP) | 0.150 (29.9 - 4.0Å) | 0.225 (29.6 - 3.3Å) | ||
| Figure of Merit (DM) | 0.607 (29.9 - 4.0Å) | 0.601 (29.6 - 3.3Å) | ||
| Refinement | ||||
| Resolution range (Å) | 20.0 - 2.9 (3.0 - 2.9) | |||
| Completeness (%) | 99.1 (99.0) | |||
| No. reflections (work/free) | 158,613 / 8,341 | |||
| Rwork (%) | 0.243 (0.545) | |||
| Rfree (%) | 0.275 (0.561) | |||
| No. atoms | ||||
| Protein | 32,334 | |||
| K | 3 | |||
| Water | 3 | |||
| Lipid/detergent | 326 | |||
| Average B-factors | ||||
| Protein (Å2) | 151.3 | |||
| K (Å2) | 123.8 | |||
| Water (Å2) | 109.2 | |||
| Lipid/detergent (Å2) | 196.3 | |||
| R.m.s deviations | ||||
| Bond lengths (Å) | 0.002 | |||
| Bond angles (°) | 0.45 | |||
| Ramachandran plot | ||||
| Favored (%) | 95.9 | |||
| Outliers (%) | 0.1 | |||