Table 1.
Crystal diffraction and structural statistics.
| Atragin (PDB ID 3K7L) | K-like (PDB ID 3K7N) | |
|---|---|---|
| I. Crystal data | ||
| Wavelength (Å) | 1.00 | 1.00 |
| Temperature (K) | 100 | 100 |
| Resolution range (Å) (outermost shell) | 30–2.5 (2.59–2.5) | 30–2.3 (2.38–2.3) |
| Space group | P43212 | P43212 |
| Unique reflections | 17,673 | 25,453 |
| Completeness (%) | 96.0 (100) | 99.3 (100) |
| I/(σI) | 30.0 (4.0) | 18.2 (3.5) |
| Average redundancy | 19.9 | 7.3 |
| Rsym (%) | 7.1 (36.0) | 7.4 (12.1) |
| Mosaicity (°) | 0.67 | 0.86 |
| Unit-cell parameters (Å) | a = 91.65, c = 124.24 | a = 63.00, c = 273.27 |
| No. of protein molecules per A.U. | 1 | 1 |
| II. Refinement results | ||
| Final refinement | R = 22.40%, Rfree = 23.37% | R = 23.36%, Rfree = 24.11% |
| rmsd bond length (Å) | 0.0326 | 0.0294 |
| rmsd bond angles (°) | 2.75 | 2.56 |
| B-factors: | ||
| Protein | 49.5 | 51.2 |
| Zn2+ | 107.3 | 51.5 |
| Water | 46.4 | 50.2 |
| Total number of residues (built) | 422 (409) | 397 (396) |
| Total number of protein atoms (non-hydrogen) | 3207 | 3067 |
| Total number of N-acetyl glucosamine atoms | 14 | 56 |
| Total number of Ca2+/Zn2+ | 3/1 | 3/1 |
| Total number of water molecules | 75 | 117 |
| Ramachandran plot: | ||
| Most favored (%) | 89.4 | 93.7 |
| Allowed (%) | 10.1 | 6.3 |
| Disallowed (%) | 0.5 (F355, C358) | 0 |
Rsym = ∑h ∑i [|Ii(h) − 〈I(h)〉|/∑h ∑i Ii(h)], where Ii is the ith measurement and 〈I(h)〉 is the weighted mean of all measurements of I(h).
Reflections of 2σI cutoff were applied in generating the statistics. R = ∑h | Fo − Fc|/∑h Fo, where Fo and Fc are the observed and calculated structure factor amplitudes of reflection.