Table 1.
Statistics for crystallographic data collection and refinement
| ANK17-WT | ANK17-E89A | |
|---|---|---|
| Data collection | ||
| Space group | P64 | P64 |
| Cell constants (Å) | a=b=88.187; c=127.969 α=β=90°; γ=120° |
a=b=87.736; c=128.007 α=β=90°; γ=120° |
| Source | SER-CAT 22BM | SER-CAT 22ID |
| Wavelength (Å) | 1.0000 | 1.0000 |
| Resolution (Å) | 50-2.1 | 50-2.2 |
| Unique reflections | 29948 | 27219 |
| <I>/<σ I> | 17.8 (2.1) | 31.1 (2.7) |
| Redundancy | 3.2 (2.1) | 8.0 (3.2) |
| Completeness (%) | 91.8 (81.4) | 97.0 (85.6) |
| Rmerge (%) | 7.0 (28.8) | 12.1 (33.5) |
| CC1/2 | 0.907 (0.67) | 0.899 (0.47) |
| CC* | 0.973 (0.90) | 0.969 (0.80) |
| Model Refinement | ||
| Resolution (Å) | 20-2.1 | 20-2.2 |
| Reflections | 29948 | 27208 |
| Rwork/Rfree (%) | 17.6/22.2 | 17.0/21.1 |
| RMSD bond lengths (Å) | 0.007 | 0.007 |
| RMSD bond angles (°) | 0.82 | 0.83 |
| Average B-factor (Å2) | ||
| Complex | 35.9 | 43.0 |
| ANK17 | 35.8 | 42.9 |
| Peptide | 38.8 | 44.8 |
| Ramachandran plot | ||
| Favored (%) | 98.3 | 98.1 |
| Allowed (%) | 1.7 | 1.9 |
| Disallowed (%) | 0 | 0 |
| Number of non-hydrogen atoms | ||
| Macromolecules | 3703 | 3732 |
| Solvent | 175 | 97 |
| Buried surface area in complex1 | ||
| Total/apolar/polar Å2 | 528/364/164 | 518/366/152 |
Data collection statistics given in parentheses are for the highest resolution shell.
1
Calculated with GetArea (Fraczkiewicz and Braun, 1998).