8K0W
Crystal structure of theophylline DNA aptamer bound to theophylline, soaked in Selenourea
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 | P 32 2 1 |
| Unit cell lengths | 50.117, 50.117, 50.810 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.060 - 1.420 |
| R-factor | 0.2088 |
| Rwork | 0.208 |
| R-free | 0.22240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.721 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.400 | 1.500 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Number of reflections | 14214 | 2034 |
| <I/σ(I)> | 24.8 | |
| Completeness [%] | 100.0 | |
| Redundancy | 37.1 | |
| CC(1/2) | 1.000 | 0.933 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 0.2 M Calcium chloride dihydrate 24% v/v Polyethylene glycol 400 40mM Barium Chloride |
