6Z8X
X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3Leu), which contains leucyl amide 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 | 94.671, 94.671, 124.693 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 81.990 - 2.530 |
| R-factor | 0.249 |
| Rwork | 0.245 |
| R-free | 0.29150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ppb |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.764 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.990 | 2.960 |
| High resolution limit [Å] | 2.530 | 2.530 |
| Number of reflections | 6793 | 341 |
| <I/σ(I)> | 10.7 | 1.8 |
| Completeness [%] | 91.5 | 77.8 |
| Redundancy | 19.2 | 18.1 |
| CC(1/2) | 1.000 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 18% v/v 2-propanol, 18% w/v PEG 4000, 100 mM tri-sodium citrate, pH 5.6 |
