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. 2014 May 24;70(Pt 6):1614–1621. doi: 10.1107/S139900471400697X

Table 1. Data-collection and refinement statistics.

Values in parentheses are for the highest resolution shell.

Data collection
 Beamline BL13-XALOC, ALBA
 Wavelength (Å) 0.97949
 Resolution range (Å) 39–2.1 (2.21–2.10)
 Space group P6122
 Unit-cell parameters (Å, °) a = b = 78.01, c = 91.55, α = β = 90, γ = 120
 Total reflections 114934 (9823)
 Unique reflections 10091 (1433)
 Multiplicity 11.4 (6.9)
 Completeness (%) 99.8 (99.8)
 〈I/σ(I)〉 30.2 (3.0)
 Wilson B factor (Å2) 59.64
R merge 0.036 (0.578)
Refinement
R work /R free § 0.2361/0.2510
 No. of reflections 9432
 No. of non-H atoms 622
 DNA duplexes per asymmetric unit 1.5
 Ligands 3 CD27
 Waters 64
 R.m.s.d., bond lengths (Å) 0.0238
 R.m.s.d., angles (°) 1.6525
 Average B factor (Å2) 60.32

R merge = Inline graphic Inline graphic.

R work and R free were calculated as R = Inline graphic Inline graphic.

§

R free is the R factor evaluated for the reflections (5%) used for cross-validation during refinement.