Table 2.
Crystallographic statistics
| A. Crystal information | |||||
| Space group | P6122 | ||||
| Matthews coefficient | 3.24 (2 molecules/asymmetric unit) | ||||
| Solvent content (%) | ,62 | ||||
| B. Data collection (values in parentheses refer to the high-resolution shell) | |||||
| Data set | Native | Pt | Hg | NGT complex | IFG complex |
| Unit cell dimensions (Å) | a = b = 112.47, c = 397.87 | a = b = 111.52, c = 398.23 | a = b = 111.70, c = 396.80 | a = b = 112.40, c = 397.23 | a = b = 112.39, c = 397.30 |
| Wavelength (Å) | 1.00 | 1.00 | 1.00 | 0.900 | 0.900 |
| Resolution range (Å) | 35.0–2.40 | 35.0–3.00 | 35.0–2.90 | 37.0–2.50 | 35.0–2.20 |
| High-resolution (Å) | 2.44–2.40 | 3.05–3.00 | 2.95–2.90 | 2.57–2.50 | 2.26–2.20 |
| Total observations | 2,772,717 | 800,088 | 769,328 | 784,049 | 1,153,759 |
| Unique reflections | 58,844 (2894) | 33,068 (1460) | 30,367 (1644) | 52,315 (4235) | 74,245 (6161) |
| 〈I/σ〉 | 21.9 (4.89) | 22.9 (7.73) | 20.8 (6.31) | 23.2 (5.08) | 22.3 (4.93) |
| Completenessa (%) | 99.5 (99.7) | 99.5 (99.9) | 97.0 (98.6) | 99.7 (100.0) | 99.4 (100.0) |
| Rsymb | 0.090 (0.314) | 0.071 (0.272) | 0.081 (0.314) | 0.077 (0.367) | 0.094 (0.457) |
| Risoc | 0.207 (0.209) | 0.175 (0.199) | |||
| Heavy-atom sites | 2 | 2 | |||
| Phasing power | |||||
| Centric | 0.46 | 0.48 | |||
| Acentric | 0.55 | 0.52 | |||
| Overall figure of merit | |||||
| Solve | 0.29 (Overall Z-score = 14.75) | ||||
| Resolve | 0.57 (with 2-fold non-crystallographic symmetry restraints) | ||||
| C. Refinement | |||||
| Rworkd | 0.201 | 0.202 | 0.193 | ||
| Rfreed | 0.231 | 0.229 | 0.218 | ||
| Number of atoms | |||||
| Protein | 7762 | 7762 | 7762 | ||
| Heterogen | 79 | 107 | 107 | ||
| Water | 226 | 244 | 321 | ||
| Average B (Å2) | 25.1 | 24.2 | 20.9 | ||
| r.m.s.d. from ideal geometry | |||||
| Bond lengths (Å) | 0.011 | 0.009 | 0.011 | ||
| Bond angles (deg.) | 1.59 | 1.56 | 1.57 | ||
| Ramachandran plote | |||||
| Most favored (%) | 91.7 | 91.0 | 91.6 | ||
| Additionally allowed (%) | 8.3 | 9.0 | 8.4 | ||
a
Calculated by treating Bijvoet pairs as equivalent.
b
Rsym = Σh Σi (|Ii(h) − 〈I(h)〉|)/Σh Σi Ii(h), where Ii(h) is the ith intensity measurement and 〈I(h)〉 is the weighted mean of all measurements of I(h).
c
Riso = Σh ||F(h)deriv| − |F(h)native||/|F(h)native|
d
Rwork and Rfree = Σh ||F(h)obs | − |F(h)calc ||/|F(h)obs| for reflections in the working and test sets (5% of all data), respectively.
e
Regions defined by PROCHECK.79