6Z8W
X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3G), which contains 1-beta-D-glucopyranosyl residue in the side chain of Thy3 at N3.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-02 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 94.798, 94.798, 125.326 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 82.100 - 1.730 |
| R-factor | 0.1795 |
| Rwork | 0.178 |
| R-free | 0.20720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ppb |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.304 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 125.330 | 1.940 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Number of reflections | 41910 | 2097 |
| <I/σ(I)> | 19 | 1.9 |
| Completeness [%] | 94.4 | 72 |
| Redundancy | 20.1 | 15.6 |
| CC(1/2) | 1.000 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 200 mM KCl, 35% v/v pentaerythritol propoxylate, 50 mM HEPES, pH 7.5 |
