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6TDT

Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.1
Synchrotron siteBESSY
Beamline14.1
Temperature [K]100
Detector technologyPIXEL
Collection date2019-02-01
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9184
Spacegroup nameC 1 2 1
Unit cell lengths69.872, 71.726, 72.099
Unit cell angles90.00, 100.17, 90.00
Refinement procedure
Resolution43.360 - 1.530
R-factor0.1605
Rwork0.160
R-free0.17690
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1h8d
RMSD bond length0.008
RMSD bond angle1.031
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHASER
Refinement softwarePHENIX (1.15.2_3472)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]43.3601.620
High resolution limit [Å]1.5291.530
Rmeas0.1010.557
Number of reflections522778431
<I/σ(I)>8.62.1
Completeness [%]98.798.9
Redundancy3.43.5
CC(1/2)0.9940.811
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.527720 mM Sodium dihydrogen phosphate, 350 mM NaCl, 27% (w/v) PEG 8000

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