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6ZRT

Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsPETRA III, DESY BEAMLINE P11
Synchrotron sitePETRA III, DESY
BeamlineP11
Temperature [K]100
Detector technologyPIXEL
Collection date2020-06-30
DetectorDECTRIS PILATUS 6M
Wavelength(s)1.033200
Spacegroup nameC 1 2 1
Unit cell lengths109.678, 54.989, 47.932
Unit cell angles90.00, 101.42, 90.00
Refinement procedure
Resolution47.030 - 2.100
R-factor0.2007
Rwork0.199
R-free0.23660
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6lu7
RMSD bond length0.009
RMSD bond angle1.594
Data reduction softwareXDS
Data scaling softwareAimless (0.7.4)
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0258)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.9602.160
High resolution limit [Å]2.1002.100
Rmerge0.0500.549
Rmeas0.0540.594
Rpim0.0210.226
Total number of observations105145
Number of reflections163311318
<I/σ(I)>22.1
Completeness [%]99.398.5
Redundancy6.46.7
CC(1/2)0.9990.910
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6.75291100 mM MES pH 6.75 5% DMSO (V/V) 18% PEG 6000 (W/V) 300 uM Telaprevir

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