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. 2012 Dec 20;69(Pt 1):57–60. doi: 10.1107/S1744309112049032

Table 1. Data-collection and refinement statistics.

Values in parentheses are for the outermost resolution shell.

Space group C2221
Unit-cell parameters (Å, °) a = 68.03, b = 149.60, c = 74.23, α = β = γ = 90
Matthews coefficient (Å3 Da−1) 2.73
Solvent content (%) 55
No. of molecules in the asymmetric unit 1
Wavelength (Å) 1.005
Light source SSRF BL17U, U25
Detector MX225
Temperature (K) 100
Resolution range (Å) 50–2.27
No. of observed reflections 128164
No. of unique reflections 17797
Completeness (%) 99.3 (99.0)
I/σ(I)〉 13.9 (1.82)
Multiplicity 7.2 (7.4)
R merge 0.119 (0.446)

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