Table 1.
Data collection and refinement statistics
| Data collection | |
|---|---|
| Space group | P21 |
| Unit cell dimensions | 54.5 |
| a (Å) | 80.6 |
| b (Å) | 77.6 |
| c (Å) | 102.6 |
| β (°) | |
| Number of molecules in the unit cell | 2 |
| Vm (Å3/Da) | 2.5 |
| Solvent content (%) | 52 |
| Resolution range (Å) | 24.5–2.3 |
| Total number of measured reflections | 154,457 |
| Number of unique reflections | 27,641 |
| Completeness of data (%) | 99.3 (99.4) |
| Refinement | |
| Rsym (%) | 10.0 (46.3) |
| I/σ(I) | 9.1 (2.2) |
| Rcryst (%) | 18.4 |
| Rfree (%) (reflections used, 1477) | 22.1 |
| Coordinate error from Luzzati plot | 0.2 |
| Coordinate error from Sigmaa | 0.2 |
| Protein atoms | 4774 |
| Calcium ion | 1 |
| Hypothiocynate (1) atoms | 4 |
| Thiocyanate (1) atoms | 3 |
| NAG residues (8) (N-linked) | 112 |
| MAN residues (2) (N-linked) | 22 |
| Water oxygen atoms | 413 |
| Rmsd in bond lengths (Å) | 0.009 |
| Rmsd in bond angles (°) | 1.7 |
| Rmsd in torsion angles (°) | 18.8 |
| Average B-factor (Å2) | |
| Overall | 28.3 |
| Main chain | 26.3 |
| Side chain | 27.3 |
| Solvent | 38.1 |
| Wilson | 27.1 |
| Residues in most favored regions (%) | 89.4 |
| Residues in additionally allowed regions (%) | 10.2 |
| Residues in generously allowed regions (%) | 0.4 |
| Protein Data Bank code | 3BXI |
Values in parentheses correspond to values in highest resolution shell. Rmsd, root mean-square deviation.