Table 1. Data-collection and structure-refinement statistics.
Values in parentheses are for the outer shell.
| Tetragonal, apo | Tetragonal, zinc-bound | Hexagonal, gold-bound | Hexagonal, zinc-bound | |
|---|---|---|---|---|
| PDB code | 7ahw | 7amx | 7aly | 7bgo |
| Data collection and processing | ||||
| Diffraction source | 11.2C, Elettra | ID30A-3, ESRF | 11.2C, Elettra | 11.2C, Elettra |
| Wavelength (Å) | 1.000 | 0.9677 | 1.000 | 1.271 |
| Detector | PILATUS 6M | EIGER2 X 4M | PILATUS 6M | PILATUS 6M |
| Total rotation range (°) | 180 | 300 | 225 | 300 |
| Space group | P41212 | P41212 | P65 | P65 |
| a, b, c (Å) | 65.85, 65.85, 101.22 | 65.47, 65.47, 102.07 | 122.63, 122.63, 102.64 | 122.00, 122.00, 102.26 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 |
| Resolution range (Å) | 46.55–1.95 (2.00–1.95) | 62.47–2.85 (3.00–2.85) | 47.16–2.70 (2.83–2.70) | 46.94–3.30 (3.57–3.30) |
| No. of unique reflections | 16839 (1154) | 5107 (718) | 22698 (3206) | 12599 (2650) |
| Completeness (%) | 99.9 (99.1) | 99.6 (99.8) | 93.7 (99.5) | 96.1 (99.8) |
| Multiplicity | 11.7 (9.1) | 20.5 (20.7) | 12.6 (13.0) | 17.7 (17.9) |
| 〈I/σ(I)〉 | 17.3 (1.9) | 12.5 (1.2) | 23.1 (2.1) | 18.6 (1.6) |
| Half-set correlation CC1/2 (%) | 99.9 (61.2) | 98.9 (51.8) | 99.9 (76.7) | 99.9 (67.7) |
| R meas | 0.088 (1.304) | 0.213 (3.257) | 0.096 (1.492) | 0.15 (2.618) |
| R p.i.m. | 0.035 (0.590) | 0.047 (0.708) | 0.027 (0.412) | 0.035 (0.616) |
| Overall B factor from Wilson plot (Å2) | 36.5 | 87.6 | 70.0 | 123.5 |
| Structure refinement | ||||
| Resolution range (Å) | 42.32–1.95 (2.00–1.95) | 44.21–2.85 (2.92–2.85) | 46.25–2.70 (2.77–2.70) | 46.94–3.30 (3.39–3.30) |
| Completeness (%) | 99.9 (99.1) | 99.5 (99.7) | 93.7 (99.5) | 96.0 (100) |
| No. of reflections, working set | 16788 (1138) | 4813 (342) | 22698 (1691) | 12561 (926) |
| No. of reflections, test set | 825 (64) | 258 (12) | 1086 (77) | 552 (38) |
| Final R cryst | 0.193 (0.263) | 0.185 (0.269) | 0.194 (0.305) | 0.177 (0.371) |
| Final R free | 0.220 (0.329) | 0.237 (0.262) | 0.237 (0.339) | 0.211 (0.370) |
| No. of molecules in asymmetric unit | 1 | 1 | 3 | 3 |
| Protein residues [sequence range] | 133 [20–93, 121–179] | 141 [15–93, 119–179] | 137, 135, 134 [A, 19–96, 121–179; B, 19–95, 122–179; C, 19–94, 122–179] | 140, 143, 141 [A, 15–95, 121–179; B, 14–95, 119–179; C, 15–94, 119–179] |
| No. of non-H atoms | 1052 | 1060 | 3060 | 3210 |
| No. of ions | — | 2 [Zn] | 1 [Au] | 6 [Zn] |
| No. of water molecules | 50 | — | 14 | 6 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.0145 | 0.0169 | 0.0106 | 0.0106 |
| Angles (°) | 1.835 | 1.686 | 1.632 | 1.811 |
| Average B factors (Å2) | ||||
| Protein | 42.35 | 86.5 | 79.95 | 143.6 |
| Ion | — | 89.4 | 70.1 | 159.4 |
| Water | 39.75 | — | 68.4 | 125.6 |
| Ramachandran plot | ||||
| Most favoured | 128 [98.2%] | 128 [94.1%] | 387 [98.2%] | 391 [94.9%] |
| Allowed | 1 [0.8%] | 8 [5.9%] | 7 [1.8%] | 18 [4.4%] |