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. 2008 Feb 29;64(Pt 3):209–212. doi: 10.1107/S1744309108002832

Table 1. Diffraction data statistics.

Values in parentheses are for the highest resolution shell.

Data set Native SeMet
Wavelength (Å) 1.5418 0.9794
Space group P212121 P212121
Unit-cell parameters (Å) a = 44.34, b = 75.55, c = 88.02 a = 44.55, b = 75.70, c = 92.66
Resolution (Å) 35.07–1.90 (1.97–1.90) 58.82–1.99 (2.07–1.99)
Unique reflections 23386 10598
Redundancy 6.92 (5.80) 6.5 (5.6)
Completeness (%) 97.3 (89.4) 97.1 (96.8)
Rmerge (%) 5.5 (14.4) 9.6 (37.9)
I/σ(I) 20.8 (10.2) 17.4 (3.0)

R merge = Inline graphic Inline graphic, where I i(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean intensity of all symmetry-related reflections.