Table 1.
Data collection and refinement statistics
| wt-Eholo | R173W-ES2 | |
|---|---|---|
| Data collection | ||
| PDB ID | 7AAJ | 7AAK |
| Resolution range | 65.08–1.8 (1.864–1.8) | 59.1–1.7 (1.761–1.7) |
| Space group | P 21 21 21 | P 21 21 21 |
| Unit cell | 81.2 84.6 108.9 90 90 90 | 81.2 86.1 107.4 90 90 90 |
| Total reflections | 528551 (52,834) | 551220 (55,773) |
| Unique reflections | 69,757 (6877) | 83,105 (8199) |
| Multiplicity | 7.6 (7.7) | 6.6 (6.8) |
| Completeness (%) | 98.9 (97.3) | 99.47 (99.22) |
| Mean I/sigma(I) | 10.24 (0.52) | 15.48 (1.62) |
| Wilson B-factor | 34.2 | 25.41 |
| R-merge | 0.095 (3.76) | 0.068(1.56) |
| R-meas | 0.102 (4.02) | 0.074 (1.69) |
| CC1/2 | 0.99 (0.54) | 1 (0.73) |
| Refinement | ||
| Reflections used in refinement | 69,336 (6735) | 82,994 (8182) |
| Reflections used for R-free | 3510 (280) | 4022 (398) |
| Rwork | 24.9 (62.2) | 18.3(34.8) |
| Rfree | 29.4 (65.3) | 21.2 (35.8) |
| Number of non-hydrogen atoms | 5239 | 5918 |
| Macromolecules | 5000 | 5267 |
| Ligands | 78 | 144 |
| Solvent | 161 | 507 |
| Protein residues | 647 | 669 |
| RMSD (bonds) | 0.007 | 0.007 |
| RMSD (angles) | 0.8 | 0.8 |
| Validation | ||
| Ramachandran favored (%) | 96.8 | 98.2 |
| Ramachandran allowed (%) | 2.2 | 1.8 |
| Ramachandran outliers (%) | 0 | 0 |
| Clashscore | 4.7 | 2.8 |
| Average B-factor | 56.8 | 36.8 |
| Macromolecules | 56.9 | 36.4 |
| Ligands | 59.8 | 32.4 |
| Solvent | 51.2 | 42.2 |