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8U4Y

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L50F Mutant

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 19-ID
Synchrotron siteAPS
Beamline19-ID
Temperature [K]100
Detector technologyPIXEL
Collection date2022-09-22
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.97918
Spacegroup nameP 1 21 1
Unit cell lengths48.228, 105.474, 53.792
Unit cell angles90.00, 104.50, 90.00
Refinement procedure
Resolution46.740 - 2.210
R-factor0.18191
Rwork0.179
R-free0.23876
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.005
RMSD bond angle1.418
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0419)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.260
High resolution limit [Å]2.2102.220
Rmerge0.1330.517
Number of reflections258471265
<I/σ(I)>17.32.41
Completeness [%]99.4
Redundancy6.24.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP293.1525% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride

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