Table 1.
Statistics of data collection, MIR phasing, and crystallographic refinement
| Crystal | Construct 1 | Construct 2 | ||||
|---|---|---|---|---|---|---|
| Native | NaI derivative | Native | K2PtCl6 derivative | Xe derivative 1 | Xe derivative 2 | |
| Residues | EFC/F-BAR residues 1–250 | μHD residues 609–870 | ||||
| Space group, unit cell | I222, a=52.9, b=98.0, c=138.6 | P6122, a, b=134.1, c=93.7 | ||||
| Heavy atom soaking condition | 0.2 M, 10 min | 0.1 mM, 1 day | 1 min | 3 min | ||
| X-ray source | CuKα | CuKα | SER-CAT 22-ID | CuKα | CuKα | CuKα |
| Wavelength (Å) | 1.5418 | 1.5418 | 1.0000 | 1.5418 | 1.5418 | 1.5418 |
| Resolution (Å) (last shell) | 2.4 (2.49–2.40) | 3.0 (3.11–3.00) | 2.8 (2.85–2.80) | 3.8 (3.94–3.80) | 3.8 (3.94–3.8) | 3.5 (3.63–3.50) |
| Number of unique reflections | 14 372 | 7496 | 12 752 | 4526 | 4924 | 5152 |
| I/σ (last shell) | 16.0 (4.1) | 26.2 (11.9) | 46.3 (7.0) | 42.7 (14.5) | 31.3 (7.7) | 47.6 (17.4) |
| Rsyma (%) | 14.0 (44.1) | 9.1 (16.9) | 9.2 (37.2) | 6.9 (20.8) | 10.4 (34.7) | 7.6 (20.5) |
| Data completeness (%) | 99.1 (98.4) | 99.9 (100) | 100 (99.7) | 90.8 (92.7) | 96.8 (98.2) | 80.9 (84.1) |
| Phasing | ||||||
| Number of sites | 4 | 1 | 2 | 2 | ||
| Isomorphous phasing power | 0.80 | 0.29 | 0.52 | 0.50 | ||
| RCullis | 0.65 | 0.79 | 0.72 | 0.73 | ||
| Mean FOM (SOLVE) | 0.37 (50–2.9 Å) | 0.42 (50–3.5 Å) | ||||
| Overall FOM after RESOLVE | 0.69 (50–2.4 Å) | 0.66 (50–3.5 Å) | ||||
| Refinement | ||||||
| Number of protein atoms | 2083 | 2022 | ||||
| Number of waters | 203 | 11 | ||||
| Number of PEG atoms | 0 | 27 | ||||
| R factorb (%) | 18.9 (19.0) | 23.2 (33.2) | ||||
| Free R factorc (%) | 24.2 (25.8) | 27.5 (41.1) | ||||
| r.m.s. bond length (Å) | 0.007 | 0.007 | ||||
| r.m.s. bond angle (deg) | 1.1 | 1.4 | ||||
| Average B-value (Å2)d | 33.3 | 56.8 | ||||
| The values in parentheses relate to highest resolution shells. | ||||||
| aRsym=ΣhΣi∣Ii(h)−〈I〉∣/ΣhΣiIi(h), where I is the observed intensity and 〈I〉 is the average intensity of multiple observations of symmetry-related reflections. | ||||||
| bR=Σ∣∣Fo∣−k∣Fc∣∣/Σ∣Fo∣, where Fo and Fc are observed and calculated structure factor amplitudes, respectively. | ||||||
| cRfree is calculated for a randomly chosen 5% of reflections; the R factor is calculated for the remaining 95% of reflections used for structure refinement. | ||||||
| dAverage B-value of all atoms in an asymmetric unit. | ||||||