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. 2010 Mar 26;66(Pt 4):391–396. doi: 10.1107/S1744309110006226

Table 1. Data-collection and refinement statistics.

Values in parentheses are for the highest resolution shell.

Data collection  
 Space group P212121
 Beamline Diamond I04
 Unit-cell parameters (Å, °) a = 40.9, b = 96.0, c = 142.4, α = β = γ = 90
 Resolution (Å) 71.2–1.75 (1.84–1.75)
Rmerge 5.7 (41.3)
I/σ(I) 9.7 (1.8)
 Completeness (%) 99.1 (99.2)
 Redundancy 3.4 (3.4)
Refinement  
 Resolution (Å) 79.62–1.75
 No. of reflections 54060
Rwork/Rfree (%) 18.5/22.5
 Average B factor (Å2) 13.74
 R.m.s. deviations  
  Bond lengths (Å) 0.017
  Bond angles (°) 1.619

R merge = Inline graphic Inline graphic, where Ii(hkl) is the intensity of an individual reflection and 〈I(hkl)〉 is the average intensity.

R work and R free = Inline graphic Inline graphic. R free was calculated using 5% of the data