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. 2015 Sep 23;71(Pt 10):1309–1317. doi: 10.1107/S2053230X15016076

Table 1. Crystallographic data-collection and refinement statistics.

Values in parentheses are for the highest resolution bin.

Space group P21
Unit-cell parameters () a = 72.6, b = 102.9, c = 89.2
Resolution range () 33.552.30 (2.372.30)
No. of unique reflections 48901
Multiplicity 2.9 (2.8)
Completeness (%) 91.4 (94.1)
R merge † 0.137 (0.525)
I/(I) 5.5 (1.9)
B factor from Wilson plot ()2 25.7
R factor‡ (%) 22.5
Free R factor§ (%) 25.7
R.m.s.d., bond lengths () 0.007
R.m.s.d., angles () 1.06
†

R merge = Inline graphic Inline graphic, where I(hkl) is the mean weighted intensity after the rejection of outliers.

‡

R factor = Inline graphic Inline graphic, where F obs and F calc are the observed and calculated structure-factor amplitudes, respectively.

§

R free = Inline graphic Inline graphic, where F obs and F calc are the observed and the calculated structure-factor amplitudes, respectively, and T is the test set of data omitted from refinement.