Table 1.
Data collection and refinement statistics for X-ray crystal structures of 1xBulge-LHG4motif-TT and 2xBulge-LHG4motif-TT
| 1xBulge-LHG4motif-TT | 2xBulge-LHG4motif-TT | |
|---|---|---|
| Data collection statistics | ||
| Wavelength (Å) | 0.9793 | 0.9793 |
| Space group | P21 | P21 |
| Cell dimensions (Å/°) | 29.2, 40.0, 30.4, 90.0, 115.9, 90.0 | 29.1, 39.8, 55.0, 90.0, 91.3, 90.0 |
| Resolution range (Å) | 26.29–1.182 (1.224–1.182) | 29.09–1.296 (1.342–1.296) |
| Total reflections | 139 506 (12 319) | 187 246 (14 484) |
| Unique reflections | 20 747 (2060) | 31 051 (2861) |
| Multiplicity | 6.7 (6.0) | 6.0 (4.9) |
| Completeness (%) | 99.70 (99.95) | 94.67 (90.68) |
| Mean I/sigma(I) | 9.00 (1.64) | 6.86 (1.07) |
| Wilson B-factor (Å2) | 8.52 | 11.81 |
| R-merge | 0.125 (0.938) | 0.164 (1.203) |
| R-meas | 0.135 (1.028) | 0.180 (1.345) |
| R-pim | 0.052 (0.415) | 0.073 (0.589) |
| CC1/2 | 0.996 (0.5) | 0.996 (0.732) |
| Refinement statistics | ||
| Resolution range (Å) | 26.29–1.182 (1.224–1.182) | 29.09–1.296 (1.342–1.296) |
| Reflections used in refinement | 20 686 (2059) | 29 721 (2842) |
| Reflections used for R-free | 920 (97) | 1433 (135) |
| R-work | 0.124 (0.178) | 0.184 (0.320) |
| R-free | 0.166 (0.204) | 0.214 (0.354) |
| Number of atoms | ||
| DNA | 569 | 1178 |
| K+ | 3 | 7 |
| Na+ | 0 | 1 |
| Spermine | 14 | 28 |
| Water | 158 | 208 |
| Average B-factor of (Å2) | ||
| DNA | 10.5 | 14.5 |
| K+ | 6.1 | 13.9 |
| Na+ | - | 12.9 |
| Spermine | 22.7 | 38.2 |
| Water | 33.3 | 26.8 |
| Rmsd | ||
| Bond angles, ° | 2.25 | 1.04 |
| Bond length, Å | 0.018 | 0.007 |
Statistics for the highest-resolution shell are shown in parentheses.