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 (Ã…) | 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 |
