Table 2. Data collection and refinement statistics.
Wavelength (Å) | 0.98 |
Resolution range (Å) | 43.38–2.4 (2.49–2.4) |
Space group | P41212 |
Unit cell (Å, °) | 85.3, 85.3, 249.8, 90, 90, 90 |
Total reflections | 68651 (6745) |
Unique reflections | 35723 (3511) |
Multiplicity | 1.9 (1.9) |
Completeness (%) | 96.18 (97.26) |
Mean I/sigma(I) | 6.24 (2.34) |
Wilson B-factor (Å2) | 38.07 |
R-merge | 0.067 (0.34) |
R-meas | 0.094 (0.49) |
Reflections used in refinement | 35678 (3511) |
Reflections used for R-free | 1819 (159) |
R-work | 0.21 (0.29) |
R-free | 0.23 (0.31) |
Number of non-hydrogen atoms | 6944 |
macromolecules | 6864 |
ligands | 12 |
solvent | 68 |
Protein residues | 894 |
RMS(bonds) | 0.014 |
RMS(angles) | 1.68 |
Ramachandran favored (%) | 97.85 |
Ramachandran allowed (%) | 1.81 |
Ramachandran outliers (%) | 0.34 |
Rotamer outliers (%) | 2.75 |
Clashscore | 6.45 |
Average B-factor (Å2) | 42.98 |
macromolecules | 43.04 |
ligands | 40.17 |
solvent | 38.25 |
Statistics for the highest-resolution shell are shown in parentheses.