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. 2018 Jun 27;74(Pt 7):681–689. doi: 10.1107/S2059798318007878

Table 2. Data-collection and refinement statistics for the NPCt–MJ20 complex.

Values in parentheses are for the highest resolution shell.

Data collection
 Space group P212121
a, b, c (Å) 45.41, 87.48, 130.40
 Resolution range (Å) 50.00–1.75 (1.78–1.75)
 〈I/σ(I)〉 (at 1.75 Å) 1.69
 Total No. of reflections 422578
 No. of unique reflections 53300
 Completeness (%) 99.8
 Wilson B factor (Å2) 27.5
 Multiplicity 7.9 (8.0)
Refinement
 Resolution range (Å) 42.88–1.75 (1.81–1.75)
 No. of reflections (test set) 53231 (1064)
R work/R free 0.175/0.202
 No. of atoms  
  Protein 8282
  Water 567
 Average B , all atoms (Å2) 38.0
 R.m.s. deviations
  Bond lengths (Å) 0.003
  Bond angles (°) 0.649
 Ramachandran plot
  Favored (%) 97.4
  Allowed (%) 2.6
  Disallowed (%) 0.0
 PDB code 5vkd

R cryst (the crystallographic R factor) = Inline graphic Inline graphic and R free = Inline graphic Inline graphic where all reflections belong to a test set of randomly selected data.

Atomic displacement parameter (B factor).