Extended Data Table 1.
Statistics of crystal data collection, phasing and refinement
| HzTransib apo native (PDB 6PQN) | HzTransib apo Br derivative | HzTransib apo I derivative | HzTransib apo Os derivative | HzTransib apo Pt derivative | HzTransib apo Hg derivative | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P6122 | P6122 | P6122 | P6122 | P6122 | P6122 |
| Cell dimensions | ||||||
| a, b, c (Å) | 160.292, | 159.315, | 159.797, | 160.238, | 160.912, | 160.353, |
| 160.292, | 159.315, | 159.797, | 160.238, | 160.912, | 160.353, | |
| 235.858 | 236.805 | 238.293 | 235.817 | 236.643 | 236.264 | |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 200.0–3.01 | 200.0–3.84 | 200.0–3.81 | 200.0–3.18 | 200.0–3.96 | 200.0–3.14 |
| (3.19–3.01)* | (4.30–3.84) | (4.17–3.81) | (3.35–3.18) | (4.42–3.96) | (3.31–3.14) | |
| Rsym or Rmerge | 0.086 (1.829) | 0.280 (3.748) | 0.196 (3.157) | 0.135 (3.403) | 0.141 (2.482) | 0.134 (3.983) |
| I/σI | 14.47 (0.75) | 21.46 (0.9) | 19.87 (1.2) | 21.18 (0.9) | 22.45 (1.1) | 21.4 (0.9) |
| Completeness (%) | 99.3 (99.3) | 99.7 (99.1) | 100.0 (99.8) | 100.0 (100.0) | 99.7 (99.1) | 99.8 (99.0) |
| Redundancy | 7.7 (7.6) | 12.7 (12.7) | 19.2(19.9) | 19.3 (19.1) | 12.7 (13.3) | 19.5 (20.0) |
| Refinement | ||||||
| Resolution (Å) | 80.15–3.01 | |||||
| (3.117–3.01) | ||||||
| No. reflections | 35894 (3455) | |||||
| Rwork / Rfree | 0.220/0.277 | |||||
| No. atoms | ||||||
| Protein | 7288 | |||||
| Ligand/ion | 83 | |||||
| Water | 28 | |||||
| B-factors | ||||||
| Protein | 147.85 | |||||
| Ligand/ion | 183.99 | |||||
| Water | 108.59 | |||||
| R.m.s deviations | ||||||
| Bond lengths (Å) | 0.004 | |||||
| Bond angles (°) | 0.77 |
*
One crystal was used for each dataset.
*
Values in parentheses are for highest-resolution shell.