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Table 1 Data collection and refinement statistics

From: Crystallographic structure of ubiquitin in complex with cadmium ions

Data collection statistics  
Space group P4(3)32
Unit cell a, b, c (Å) 105.23
No. of molecules per asymmetric unit 2
Resolution (Å) 30.0-3.0
No. of measured reflections 92197
No. of unique reflections 4367
Completeness 99.9 (100.0)
Redundancy 21.1 (22.9)
Rsym (%) 6.9 (56.7)
I/σ(I) 35.7 (5.8)
Refinement statistics  
No. of reflections (working set/test set) 3613/172
R factor (Rwork/Rfree) 0.222/0.257
No. of atoms  
   Protein 1196
   Cadmium 5
   Water 42
B mean (Å2) 87.88
B (Wilson Plot, Å2) 101.29
B Protein atoms (Å2) 72.37
B cadmium atoms (Å2) 69.76
B water atoms (Å2) 59.02
R.M.S. deviations  
   Bond lengths (Å) 0.006
   Bond angles (°) 1.44
Ramachandran statistics (%)  
   Most favored 81.8
   Additionally allowed 17.4
   Generously allowed 0.8
   Disallowed 0.0
  1. *Values in parentheses refer to the corresponding values of the highest resolution shell (3.00-3.12)