Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Selenomethionine-labelled IdmH-Δ99–107 | Native IdmH-Δ99–107 | Wild-type IdmH | |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 0.966 | 0.976 | 0.9795 |
| Space group | F23 | F23 | P1211 |
| a, b, c (Å) | 152.6, 152.6, 152.6 | 152.7, 152.7, 152.7 | 66.7, 103.5, 99.6 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 91.6, 90.0 |
| Resolution (Å) | 76.3–2.2 (2.27–2.20) | 76.3–2.0 (2.05–2.00) | 51.8–2.7 (2.82–2.70) |
| R merge | 0.118 (4.620) | 0.046 (0.669) | 0.086 (0.961) |
| R meas | 0.120 (4.697) | 0.053 (0.769) | 0.097 (1.098) |
| R p.i.m | 0.022 (0.846) | 0.026 (0.373) | 0.046 (0.522) |
| 〈I/σ(I)〉 | 20.8 (1.4) | 12.7 (1.4) | 11.4 (1.4) |
| CC1/2 | 0.999 (0.812) | 0.999 (0.516) | 0.998 (0.656) |
| Completeness (%) | 100 (100) | 99.9 (99.9) | 99.6 (99.5) |
| Multiplicity | 30.6 (30.6) | 4.1 (4.1) | 4.5 (4.3) |
| Refinement | |||
| Resolution (Å) | 88.1–2.2 | 88.2–2.0 | 103.5–2.7 |
| No. of reflections (total/free) | 14989/726 | 19980/974 | 37126/1832 |
| R work/R free † | 0.212/0.276 | 0.230/0.271 | 0.211/0.245 |
| Total No. of atoms | 3707 | 3704 | 19690 |
| No. of ligands | 0 | 0 | 0 |
| No. of water molecules | 13 | 27 | 9 |
| Wilson B factor (Å2) | 48.3 | 48.4 | 60.7 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.016 | 0.007 | 0.012 |
| Bond angles (°) | 1.81 | 1.15 | 1.47 |
| Ramachandran plot | |||
| Favoured (%) | 98.8 | 98.8 | 98.46 |
| Allowed (%) | 1.2 | 1.2 | 1.47 |
| Outliers (%) | 0 | 0 | 0.07 |
| Molecules in asymmetric unit | 2 | 2 | 10 |
| PDB code | 6hnl | 6hnm | 6hnn |
†
5% of the data was set aside for R free calculations.