8TQS
Complex of human thrombin (S195A) bound to a bivalent inhibitor comprised of DNA Aptamer HD22 conjugated to Dabigatran with a linker.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-06-29 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.979354 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 81.626, 81.626, 190.514 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.138 - 2.207 |
Rwork | 0.214 |
R-free | 0.24460 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 1.066 |
Data reduction software | XDS (Jan 10, 2022) |
Data scaling software | autoPROC (1.0.5) |
Phasing software | PHASER (2.8.2) |
Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.200 | 5.990 |
High resolution limit [Å] | 2.200 | 2.210 |
Rmerge | 0.153 | 5.615 |
Rmeas | 0.159 | 5.808 |
Rpim | 0.042 | 1.473 |
Number of reflections | 33265 | 1614 |
<I/σ(I)> | 8.9 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 14.4 | 15.3 |
CC(1/2) | 0.990 | 0.400 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 0.1 M MES monohydrate pH 6, 22% (v/v) polyethylene glycol 400 (Hampton PEGRx1 #08) |