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. 2011 Apr 28;67(Pt 5):627–629. doi: 10.1107/S1744309111010487

Table 1. Data-collection and processing statistics.

Values in parentheses are for the highest resolution shell.

  Native Se peak
Beamline 6C1 (MXII), PAL 6C1 (MXII), PAL
Wavelength (Å) 1.23985 0.97950
Temperature (K) 100 100
Oscillation (°) 1.0 1.0
Total rotation range (°) 360 162
Space group P212121 P212121
Unit-cell parameters (Å) a = 56.74, b = 62.37, c = 103.61 a = 56.45, b = 62.25, c = 103.43
Resolution limits (Å) 50.00–1.67 (1.73–1.67) 50.00–2.06 (2.13–2.06)
Total reflections 456640 116766
Unique reflections 46378 23072
Completeness (%) 95.5 (90.6) 98.8 (97.4)
Rmerge (%) 5.8 (30.5) 7.2 (16.6)
I/σ(I)〉 35.78 (3.09) 32.55 (7.74)

R merge = Inline graphic Inline graphic, where Ii(hkl) and 〈I(hkl)〉 are the observed individual and mean intensities of a reflection, respectively. Inline graphic is the sum over the individual measurements of a reflection and Inline graphic is the sum over all reflections.