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. 2022 Feb 28;78(Pt 3):135–142. doi: 10.1107/S2053230X22002138

Table 4. Structure refinement.

Values in parentheses are for the outer shell.

Resolution range (Å) 44.99–2.25 (2.31–2.25)
Completeness (%) 99.2
σ Cutoff F > 1.34σ(F)
No. of reflections, working set 27834 (1787)
No. of reflections, test set 2028 (156)
Final R cryst 0.181 (0.275)
Final R free 0.228 (0.374)
No. of non-H atoms
 Protein 4694
 Ion 3
 Ligand 0
 Water 65
 Total 4762
R.m.s. deviations
 Bond lengths (Å) 0.004
 Angles (°) 0.683
Average B factors (Å2)
 Protein 61.8
 Ion 69.5
 Ligand 0.0
 Water 53.0
Ramachandran plot
 Most favored (%) 98.04
 Allowed (%) 1.96