Table 2.
Data collection and refinement statistics for the X-ray crystal structure of TBA-T-Block2
| Data collection | |
| Wavelength (Å) | 0.98 |
| Resolution range (Å) | 31–1.8 |
| Space group | P1 |
| Unit cell | 31.12, 39.27, 53.55, 90.036, 93.029, 89.946 |
| Unique reflections | 22 501 (3070) |
| Multiplicity | 4.1 |
| Completeness (%) | 95.8 (88) |
| Mean I/sigma(I) | 10.5 (5.8) |
| Wilson B-factor (Å2) | 25.3 |
| R-sym | 0.115 (0.359) |
| CC1/2 | 0.99 (0.82) |
| Refinement | |
| Reflections used in refinement | 22 497 (2366) |
| Reflections used for R-free | 1131 (121) |
| R-work | 0.164 (0.263) |
| R-free | 0.202 (0.265) |
| Refined twinning fraction | 0.49 for -h, k, -l |
| Number of non-hydrogen atoms | 2545 |
| Macromolecules | 2364 |
| Potassium ions | 15 |
| Water | 166 |
| DNA residues | 112 |
| RMS bond lengths (Å) | 0.017 |
| RMS bond angles (°) | 1.36 |
| Average B-factor | 29.9 |
| Macromolecules | 30.2 |
| Potassium ions | 17.6 |
| Water | 26.4 |
Statistics for the highest-resolution shell (1.9–1.8 Å) are shown in parentheses.