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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 methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsNSLS-II BEAMLINE 17-ID-1
Synchrotron siteNSLS-II
Beamline17-ID-1
Temperature [K]100
Detector technologyPIXEL
Collection date2022-06-29
DetectorDECTRIS EIGER X 9M
Wavelength(s)0.979354
Spacegroup nameP 41 21 2
Unit cell lengths81.626, 81.626, 190.514
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution41.138 - 2.207
Rwork0.214
R-free0.24460
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.003
RMSD bond angle1.066
Data reduction softwareXDS (Jan 10, 2022)
Data scaling softwareautoPROC (1.0.5)
Phasing softwarePHASER (2.8.2)
Refinement softwareREFMAC (5.8.0419)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]41.2005.990
High resolution limit [Å]2.2002.210
Rmerge0.1535.615
Rmeas0.1595.808
Rpim0.0421.473
Number of reflections332651614
<I/σ(I)>8.9
Completeness [%]100.0100
Redundancy14.415.3
CC(1/2)0.9900.400
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP62980.1 M MES monohydrate pH 6, 22% (v/v) polyethylene glycol 400 (Hampton PEGRx1 #08)

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