Table 2.
Crystallographic data for PDB ID: 3M1K.
| Parameter | Value |
|---|---|
| A. Data collection and processing: | |
| beamline | BESSY 14.2 |
| no. crystals used | 1 |
| λ [Å] | 0.91841 |
| space group | P21 |
| Unit cell parameters: | |
| a, b, c [Å] | 42.3, 41.4, 72.4 |
| β [°] | 104.4 |
| B. Diffraction data: | |
| resolution range [Å][a] | 25–1.35 (1.37–1.35) |
| unique reflections[a] | 50925 (2347) |
| R(I)sym [%][a] | 5.1 (25.4) |
| completeness [%][a] | 95.2 (88.8) |
| redundancy[a] | 2.2 (1.8) |
| I/σ(I)[a] | 15.1 (2.9) |
| C. Refinement: | |
| program used for refinement | SHELXL |
| resolution range [Å] | 10–1.35 |
| reflections used in refinement | 49131 |
| Rfree [Fo; Fo > 4 σFo] | 18.6; 17.6 |
| Rwork [Fo; Fo > 4 σFo] | 12.8; 12.1 |
| No. atoms (non hydrogen): | |
| protein atoms | 2080 |
| water molecules | 239 |
| ligand atoms | 18 |
| RMSD, angle [°] | 2.2 |
| RMSD, bond [Å] | 0.012 |
| Ramachandran plot: | |
| most favoured regions [%] | 88.4 |
| additionally allowed regions [%] | 11.1 |
| generously allowed regions [%] | 0.5 |
| disallowed regions [%] | 0 |
| Mean B factor [Å2]: | |
| main chain | 14.1 |
| side chain | 18.2 |
| water molecules | 27.1 |
| ligand atoms | 24.1 |
| zinc atom | 8.4 |
| Matthews’ coefficient [Å3 Da−1] | 2.2 |
| solvent content [%] | 43.4 |
[a]
Highest-resolution shell.