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. 2016 Aug 9;72(Pt 9):659–666. doi: 10.1107/S2053230X16011663

Table 3. Structure refinement.

Values in parentheses are for the outer resolution shell.

Resolution (Å) 36.68–1.53
Completeness (%) 96.3 (95.9)
No. of reflections, working set 122621 (5965)
No. of reflections, test set 6883 [5.33%]
R work/R free 0.179/0.209
No. of atoms
 Protein 5947
 Water 689
 Ligand (glycerol) 54
Average B factors (Å2)  
 Overall 30.3
 Protein 28.8
 Ligand 62.8
 Water 40.5
R.m.s. deviations
 Bond lengths (Å) 0.007
 Bond angles (°) 1.070
Ramachandran plot
 Most favoured (%) 98.0
 Outliers (%) 0.0
MolProbity overall score 1.36
MolProbity clashcore 3.19