Table 1.
Data Collection | |
wavelength (Å) | 1.54 |
resolution range (Å) | 29.16–1.625 (1.683–1.625) |
space group | I4 |
unit cell | 57.57 Å, 57.57 Å, 58.32 Å, 90°, 90°, 90° |
total no. of reflections | 153737 (5953) |
no. of unique reflections | 12000 (1146) |
multiplicity | 12.8 (5.2) |
completeness (%) | 99.59 (95.82) |
mean I/σ(I) | 35.09 (4.07) |
Wilson B factor (Å2) | 15.32 |
Rmerge | 0.063 (0.406) |
Phasing | |
no. of sulfurs | |
disulfide | 2 |
methionine | 1 |
SHELXD CC all/weak | 56.6/36.17 |
Refinement | |
Rwork, Rfree | 0.167 (0.298), 0.197 (0.324) |
total no. of atoms | 891 |
no. of macromolecules | 737 |
no. of ligands | 12 |
no. of waters | 142 |
no. of protein residues | 94 |
rmsd for bonds (Å) | 0.009 |
rmsd for angles (deg) | 1.4 |
Ramachandran favored (%) | 97 |
Ramachandran outliers (%) | 0 |
Clashscore | 3.37 |
average B factor (Å2) | 17.7 |
macromolecules (Å2) | 15.8 |
ligands (Å2) | 18.6 |
solvent (Å2) | 27.2 |
PDB entry | 4XQM |