TABLE 3 

Data collection and refinement statistics for Rv0078 with and without DNA

ParameterValue(s) fora:
Rv0078Rv0078 DNASeMet Rv0078
Data collection statistics
    Wavelength0.979311.127130.97931
    Space groupC121P1211C121
    Unit cell dimensions
        a, b, c (Å)224.91, 67.07, 56.0282.04, 82.04, 186.66219.26, 68.04, 57.49
        α, β, γ (°)90, 99.19, 9090, 90.07, 9090, 97.06, 90
    Resolution (Å)111.01–1.85 (1.95–1.85)28.75–3.0 (3.16–3.00)108.8–2.7 (2.85–2.7)
    Rmerge (%)5.1 (42.1)20.4 (105)12.6 (47.3)
    II16.97 (2.7)5.5 (1.8)12.7 (4.6)
    Total reflections252,128296,694175,154
    Completeness (%)96.5 (95.1)94.8 (100)99.5 (100)
    Redundancy3.7 (3.5)6.4 (5.8)3.9 (3.9)
Refinement statistics
    Resolution (Å)36.38–1.8528.5–3.0
    No. of reflections67,72046,083
    Rwork/Rfree (%)0.2174/0.24690.2019/0.2469
    No. of:
        Nonhydrogen atoms6,03713,639
            Macromolecules5,93713,639
            LigandNDND
            Water100
    B-factors (Å2)30.6869.15
        Macromolecules30.7869.15
        Water24.65
    RMSDs
        Bond lengths (Å)0.0070.10
        Bond angles (°)0.831.21
    Ramachandran statistics (%)
        Favored99.3597.53
        Allowed0.652.47
        Outliers00
  • a Values in parentheses are for the highest-resolution shell. ND, not determined.