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. 2012 Mar 27;68(Pt 4):424–427. doi: 10.1107/S1744309112004046

Table 1. Data-collection and processing statistics.

Values in parentheses are for the highest resolution shell.

Beamline 14.1, BESSY
Wavelength (Å) 0.918
Rotation range per image (°) 0.5
Total rotation range (°) 120
Resolution range (Å) 50–3.2 (3.3–3.2)
Space group P212121
Unit-cell parameters (Å) a = 47.85, b = 97.56, c = 276.07
Total No. of measured reflections 107249
Unique reflections 21875
Multiplicity 4.9
Mean I/σ(I) 10.02 (1.98)
Completeness (%) 98.3 (99.7)
Rmeas (%) 17.0 (78.7)
Rmrgd-F§ (%) 24.1 (97.2)
Molecules per asymmetric unit 1
Matthews coefficient (Å3 Da−1) 3.34
Solvent content (%) 63.2

R meas and R mrgd-F are quality measures of the individual intensity observations and the reduced structure-factor amplitudes, respectively (Diederichs & Karplus, 1997).

R meas is defined as Inline graphic Inline graphic.

§

R mrgd-F is defined as Inline graphic Inline graphic (Diederichs & Karplus, 1997).

For the most probable solution according to statistical sampling (Kantardjieff & Rupp, 2003).