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. 2013 Aug 21;69(Pt 9):1041–1044. doi: 10.1107/S1744309113022343

Table 1. Data-collection statistics.

Values in parentheses are for the outer shell.

X-ray source Beamline 7A-SBI, PLS
Wavelength (Å) 0.97951
Unit-cell parameters (Å) a = 55.1, b = 85.0, c = 167.7
Total rotation (°) 360
Mosaicity (°) 1.2
Multiplicity 12.5 (12.9)
Space group P212121
Resolution (Å) 50.0–2.3 (2.34–2.30)
No. of observations 386924 (19565)
No. of unique observations 30480 (1494)
Completeness (%) 86.9 (86.3)
R merge (%) 8.7 (35.1)
I/σ(I)〉 35.9 (10.5)

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