Table 3.
Crystal structure data of the complex of 3 with LecB.
| Data | ||||
|---|---|---|---|---|
| Beamline (wavelength [Å]) | BM30A/0. 97 9618 | |||
| Spacegroup | P1 | |||
| Unit cell dimensions | ||||
| a, b, c [Å] | 44.95, 51.11, 52.35 | |||
| α, β, γ [°] | 101.80, 99.40, 115.95 | |||
| Resolution (outer shell) [Å] | 39.25–1.60 (1.63–1.60) | |||
| Measured/unique reflections | 193 815/50 076 | |||
| Average multiplicity | 3.9 (3.7) | |||
| R merge | 0.035 (0.179) | |||
| Completeness [%] | 96.6 (90.0) | |||
| Mean I/σI | 25.4 (6.1) | |||
| CC1/2 | 0.999 (0.936) | |||
| Refinement | ||||
| R cryst/R free nb reflections/free reflections | 16.7/20.4 47 532/2541 | |||
| R msd bonds [Å] | 0.0144 | |||
| R msd angles [°] | 1.63 | |||
| R msd chiral [Å3] | 0.102 | |||
| Atoms (chain) | A | B | C | D |
| Protein Bfac [Å2] | 851 7.4 | 859 8.3 | 856 7.9 | 838 8.1 |
| Water molecules Bfac, [Å2] | 175 18.7 | 153 19.8 | 165 21.1 | 128 20.2 |
| Ligand Bfac, [Å2] | 23 8.4 | 23 8.3 | 23 9.2 | 23 10.0 |
| Calcium Bfac, [Å2] | 2 6.2 | 2 7.0 | 2 6.9 | 2 6.8 |
| Ramachandran (Molprobity) | ||||
| Allowed Favored Outliers | 100 % 97.3 % 0 % | |||
| PDB code | 5A3O | |||