Table 1.
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.