Table 1. Data-collection and refinement statistics.
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 = .
R work and R free were calculated as R = .
R free is the R factor evaluated for the reflections (5%) used for cross-validation during refinement.