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. 2010 Jun 23;66(Pt 7):771–775. doi: 10.1107/S1744309110018944

Table 1. Data-collection and refinement statistics.

Values in parentheses are for the highest resolution shell.

Data collection  
 Wavelength (Å) 0.97918
 Space group P21212
 Unit-cell parameters a = 81.9, b = 92.6, c = 40.6, α = β = γ = 90
 Resolution (Å) 50.00–2.25 (2.30–2.25)
Rmerge (%) 11.0 (37.3)
 Mean I/σ(I) 8.85 (2.76)
 Completeness (%) 96.9 (71.6)
 Redundancy 3.4 (2.0)
Refinement  
 Resolution range (Å) 50.00–2.25
 No. of reflections 26522
Rwork/Rfree§ (%) 19.9/25.9
 Average B factor (Å2) 29.81
 Ramachandran plot (%)  
  Most favoured 92.6
  Allowed 7.4
  Disallowed 0.0
 R.m.s. deviations  
  Bond lengths (Å) 0.010
  Bond angles (°) 1.150

R merge = Inline graphic Inline graphic, where I i(hkl) is the intensity of reflection hkl and Inline graphic is the sum over all i measurements of reflection hkl.

The R factor R work = Inline graphic Inline graphic, where F obs and F calc are the observed and calculated structure factors, respectively.

§

R free is the R factor calculated over a subset of the data that were excluded from refinement.