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. 2010 Jul 29;66(Pt 8):916–918. doi: 10.1107/S1744309110021068

Table 2. Data-collection and processing statistics.

Values in parentheses are for the outer shell.

Crystal system Trigonal
Space group P3121 or P3221
Unit-cell parameters (Å) a = 85.64, c = 292.74
Matthews coefficient3 Da−1) 1.67–6.25
Corresponding solvent content (%) 26–80
Possible No. of molecules per asymmetric unit 4–15
Diffraction source ESRF ID14-4
Wavelength (Å) 1.27
Resolution range (Å) 50.0–3.2 (3.28–3.2)
No. of observed reflections 463255 (19098)
No. of unique reflections 21342 (1368)
Completeness (%) 99.5 (96.6)
Redundancy 21.7
I/σ(I) 20.56 (2.15)
Rmrgd-F (%) 0.072 (0.893)

Values were calculated using the Matthews Probability Calculator (Kantardjieff & Rupp, 2003; http://ruppweb.dyndns.org/mattprob/). More extreme values were excluded on the basis of their lower probability (below 0.0011).

R mrgd-F is the quality of the reduced structure-factor amplitudes according to Diederichs & Karplus (1997): R mrgd-F = Inline graphic Inline graphic, where A I = I 1/2 if I ≥ 0 and A I = −I 1/2 if I < 0, I h,P = Inline graphic and Ih,Q = Inline graphic.