Table 1.
X-ray crystallography data collection and refinement statistics.
| Structural parameters | Mb27:human MLKL (190–471) complex (PDB 7JW7) | Mb32:human MLKL (190–471) complex (PDB 7JXU) |
|---|---|---|
| Wavelength (Å) | 0.9537 | 0.9537 |
| Resolution range (Å) | 39.88–2.63 (2.724–2.63) | 36.56–2.441 (2.528–2.441) |
| Space group | P 31 2 1 | P 43 |
| Unit cell (x, y, z, α, β, γ) | 64.805 64.805 226.763 90 90 120 | 94.619 94.619 115.197 90 90 90 |
| Total reflections | 34,476 (3379) | 74,917 (7164) |
| Unique reflections | 17,239 (1690) | 37,583 (3625) |
| Multiplicity | 2.0 (2.0) | 2.0 (2.0) |
| Completeness (%) | 99.19 (99.00) | 99.58 (96.69) |
| Mean I/sigma(I) | 11.96 (1.41) | 9.59 (1.00) |
| Wilson B-factor | 65.41 | 55.49 |
| R-merge | 0.02613 (0.3981) | 0.04141 (0.6141) |
| R-meas | 0.03696 (0.5629) | 0.05857 (0.8685) |
| R-pim | 0.02613 (0.3981) | 0.04141 (0.6141) |
| CC1/2 | 1 (0.929) | 0.995 (0.562) |
| CC* | 1 (0.981) | 0.999 (0.848) |
| Reflections used in refinement | 17,117 (1676) | 37,558 (3620) |
| Reflections used for R-free | 1717 (173) | 1992 (191) |
| R-work | 0.2460 (0.4402) | 0.2023 (0.3110) |
| R-free | 0.2684 (0.5230) | 0.2400 (0.3549) |
| CC(work) | 0.930 (0.817) | 0.959 (0.739) |
| CC(free) | 0.940 (0.599) | 0.962 (0.681) |
| Number of non-hydrogen atoms | 2782 | 6064 |
| macromolecules | 2772 | 5966 |
| ligands | 16 | |
| solvent | 10 | 82 |
| Protein residues | 345 | 748 |
| RMS(bonds) | 0.012 | 0.003 |
| RMS(angles) | 1.75 | 0.55 |
| Ramachandran favored (%) | 97.63 | 99.59 |
| Ramachandran allowed (%) | 2.37 | 0.41 |
| Ramachandran outliers (%) | 0 | 0 |
| Rotamer outliers (%) | 24.84 | 2.55 |
| Clashscore | 3.61 | 3.66 |
| Average B-factor | 81.32 | 63.39 |
| macromolecules | 81.36 | 63.52 |
| MLKL | 81.68 | 59.58 |
| N-lobe (190–285) | 73.93 | 66.64 |
| C-lobe (286–471) | 86.03 | 55.92 |
| Monobody | 80.44 | 75.81 |
| ligands | 61.64 | |
| solvent | 68.95 | 54.05 |
Statistics for the highest-resolution shell are shown in parentheses.