Table 3. Data collection and refinement statistics.
| Data collection | |
|---|---|
| Beamline | BL13-XALOC, ALBA |
| Wavelength | 0.997949 |
| Resolution range (Å) | 36.14–1.25 (1.279–1.25) |
| Space group | I121 |
| Unit cell parameters (Å, °) | a = 22.33, b = 40.25, c = 72.42,α = 90.00 β = 93.67 γ = 90.00 |
| Total reflections | 245 821 (22 828) |
| Unique reflections | 16 801 (1594) |
| Multiplicity | 14.7 (14.2) |
| Completeness (%) | 92.54 (90.67) |
| Mean I/sigma(I) | 14.1 (5.5) |
| Wilson B-factor | 9.90 |
| R-merge † | 0.069 (0.227) |
| Refinement statistics | |
| Reflections used in refinement | 15 741 (1122) |
| Reflections used for R-free | 850 (89) |
| R-work ‡ | 0.1205 (0.141) |
| R-free § | 0.1668 (0.200) |
| Number of non-hydrogen atoms | 730 |
| DNA | 480 |
| Compound 1 | 81 |
| Water | 165 |
| Mg2+ | 4 |
| RMS (bonds) | 0.022 |
| RMS (angles) | 2.52 |
| Average B-factor, all atoms (Å2) | 13.0 |
| DNA | 10.43 |
| Compound 1 | 10.33 |
| Water | 22.38 |
| PDB-ID | 5LIT |
Statistics for the highest-resolution shell are shown in parentheses.
† R merge = Σhkl Σi |Ii(hkl) - (Ii(hkl))| / Σhkl Σi Ii(hkl).
‡ R work and Rfree were calculated as R = Σhkl | lFobsl - lFcalcl / Σhkl lFobsl.
§ R free is the R factor evaluated for the reflections (5%) used for cross-validation during refinement.