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)