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. 2016 Aug 26;72(Pt 9):700–706. doi: 10.1107/S2053230X16012012

Table 4. Structure solution and refinement.

Values in parentheses are for the outer shell.

Resolution range (Å) 225.21–2.15 (2.207–2.151)
Completeness (%) 98.8 (97.6)
σ Cutoff F > 0.000σ(F)
No. of reflections, working set 814954 (59398)
No. of reflections, test set 42940 (3176)
Final R cryst 0.186 (0.271)
Final R free 0.220 (0.300)
Cruickshank DPI 0.2148
No. of non-H atoms
 Protein 102016
 Ligand 648
 Solvent 4316
 Total 107004
R.m.s. deviations
 Bonds (Å) 0.008
 Angles (°) 1.307
Average B factors (Å2)
 Protein 26.935
 Ligand 24.626
Ramachandran plot
 Most favoured (%) 98.05
 Allowed (%) 1.91

Average B factors per chain (Å2): A, 28.241; B, 27.376; C, 21.301; D, 22.281; E, 21.252; F, 18.55; G, 25.637; H, 27.299; I, 25.189; J, 22.729; K, 24.382; L, 23.331; M, 18.054; N, 18.722; O, 24.315; P, 23.331; Q, 27.589; R, 27.29; S, 25.579; T, 24.993; U, 44.654; V, 43.492; W, 47.915; X, 32.927.