Table 1.
Data collection and refinement statistics of the truncated VhChiP channels in the absence and presence of chitohexaose
| PDB ID | Apo truncated VhChiP 7EQM |
Truncated VhChiP+chitohexaose |
|---|---|---|
| 7EQR | ||
| Wavelength | 0.97 | 0.97 |
| Resolution range | 19.91–2.50 (2.59–2.50) | 19.82–2.75 (2.85–2.75) |
| Space group | C 1 2 1 | P 1 |
| Unit cell | ||
| a, b, c (Å) | 105.2, 151.4, 95.8 | 58.0, 131.2, 136.6 |
| α, β, γ (°) | 90, 111.1, 90 | 65.8, 87.8, 86.9 |
| No. of asymmetric unit | 1 trimer | 2 trimers |
| Total reflections | 200,430 | 500,859 |
| Unique reflectionsa | 43,100 (3248) | 85,921 (6047) |
| Completeness (%) | 89.2 (67.7) | 90.1 (63.9) |
| Mean I/sigma(I) | 12.2 (2.9) | 9.9 (1.8) |
| Multiplicity | 3.6 (3.1) | 5.1 (3.4) |
| Wilson B-factor | 31.8 | 42.5 |
| Rmeas | 0.119 (0.397) | 0.188 (0.730) |
| Rpim | 0.061 (0.213) | 0.081 (0.345) |
| CC1/2 | (0.864) | (0.776) |
| Reflections used in refinement | 43,094 (3248) | 85,896 (6047) |
| Reflections used for Rfree | 2137 (166) | 4784 (294) |
| Rwork | 0.180 (0.197) | 0.181 (0.211) |
| Rfree | 0.226 (0.292) | 0.223 (0.275) |
| Number of nonhydrogen atoms | 8149 | 16,450 |
| Macromolecules | 7731 | 15,462 |
| Ligands | 63 | 718 |
| Solvent | 355 | 304 |
| Protein residues | 993 | 1986 |
| RMS (bonds) (Å) | 0.007 | 0.009 |
| RMS (angles) (˚) | 0.87 | 1.03 |
| Ramachandran plots | ||
| Favored (%) | 97.16 | 95.95 |
| Allowed (%) | 2.63 | 3.95 |
| Outliers (%) | 0.2 | 0.1 |
| Rotamer outliers (%) | 0.13 | 5.82 |
| Clash score | 3.56 | 12.36 |
| Average B-factor (Å2) | 33.0 | 43.2 |
| Macromolecules | 32.9 | 42.6 |
| Ligands | 38.5 | 57.6 |
| Solvent | 34.2 | 41.0 |
Values in parentheses are for the outer resolution shell.