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. 2012 Aug 31;68(Pt 9):1109–1112. doi: 10.1107/S1744309112033155

Table 1. Crystal and data-collection statistics.

Values in parentheses are for the highest resolution shell.

Crystal dimensions (mm) 1.3 × 1.3 × 0.4
Unit-cell parameters (Å) a = b = 72.4, c = 583.3
Space group P41212
Molecules per asymmetric unit 1
Resolution range (Å) 20–2.6 (2.8–2.6)
Unique reflections 53989 (8118)
Redundancy 6.1 (3.52)
Completeness (%) 98.6 (96.4)
I/σ(I)〉 19.9 (3.3)
R merge (%) 9.5 (29.3)
B §2) 50.2
Mosaicity (°) 0.55
Twinning fraction (%) 1.0

Average of the intensity divided by the standard deviation for all reflections.

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.

§

Overall Debye–Waller temperature factor.