8K0T
Crystal structure of theophylline DNA aptamer bound to theophylline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-25 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 62.747, 41.244, 34.157 |
| Unit cell angles | 90.00, 113.32, 90.00 |
Refinement procedure
| Resolution | 31.370 - 2.000 |
| R-factor | 0.2626 |
| Rwork | 0.261 |
| R-free | 0.28930 |
| Structure solution method | SAD |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.277 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | AutoSol |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.380 | 1.870 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Number of reflections | 7284 | 537 |
| <I/σ(I)> | 21.3 | |
| Completeness [%] | 99.9 | |
| Redundancy | 12.7 | |
| CC(1/2) | 1.000 | 0.897 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 291 | 0.2M Calcium chloride dihydrate 32% v/v Polyethylene glycol 400 0.002M Spermine |
