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. 2017 Apr 18;12(4):e0175815. doi: 10.1371/journal.pone.0175815

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.