Table 3.
The statistics of X-ray crystallographic data.
| KVAELVHFL | KVAEIVHFL | KVAELVWFL | |
|---|---|---|---|
| Data Processing | |||
|
| |||
| Space Group | p21 | p21 | p21 |
| Cell Dimensions | 63.2, 90.49, 79.97 | 62.80, 87.60, 79.80 | 62.80, 87.10, 79.70 |
| Angles (°) | 90.00, 90.06, 90.00 | 90.00, 89.96, 90.00 | 90.00, 90.04, 90.00 |
| Molecules/AU | 2 | 2 | 2 |
| Resolution (Å) | 50.0–2.00 (2.11–2.0) | 50.0 – 1.63 (1.66–1.63) | 30.0–2.3 (2.38–2.30) |
| Rmerge (%) | 0.12 (0.41) | 0.049 (0.36) | 0.079 (0.29) |
| <I/s> | 11.3 (4.3) | 22.0 (3.2) | 13.5 (4.3) |
| Unique Reflections | 60582 | 106085 | 35327 |
| Average Redundancy | 7.1 (6.5) | 3.7 (3.1) | 3.9 (4.0) |
| mosaicity | 0.2–0.4 | 0.4–0.6 | 0.4–0.6 |
| Completeness (%) | 0.99 (0.95) | 0.97 (0.72) | 0.94 (0.99) |
| Processing software | XDS | HKL2000 | HKL2000 |
|
| |||
| Refinement | |||
|
| |||
| Resolution Range (Å) | 40.0–2.0 (2.05–2.00) | 16.43–1.63 (1.67–1.63) | 30.0–2.3 (2.38–2.30) |
| Average B-factor (Å2) | 25.4 | 29.6 | 38.6 |
| Number of Reflections | 60,433 (4247) | 105,970 (5285) | 35,266 (1754) |
| Rfac | 0.23 (0.22) | 0.19 (0.22) | 0.19 (0.20) |
| Rfree | 0.26 (0.25) | 0.21 (0.26) | 0.23 (0.27) |
| Number of non-H atoms | 6401 | 6332 | 6332 |
| Ramachandran | |||
| Residues in most favored regions | 711 | 729 | 732 |
| Residues in additional allowed regions | 22 | 22 | 24 |
| Residues in generously allowed regions | 0 | 0 | 0 |
| Residues in disallowed regions | 0 | 0 | 0 |
| ESU based on Luzzati Plot | 0.32 | 0.21 | 0.31 |
| RMSD bond lengths | 0.01 | 0.01 | 0.01 |
| RMSD bond angles | 1.05 | 1.00 | 1.07 |
| Refinement Program | autoBuster | autoBuster | autoBuster |