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8Y4D

Crystal structure of SARS-Cov-2 main protease in complex with Bofutrelvir

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL10U2
Synchrotron siteSSRF
BeamlineBL10U2
Temperature [K]100
Detector technologyPIXEL
Collection date2024-01-13
DetectorDECTRIS EIGER2 X 16M
Wavelength(s)0.979191
Spacegroup nameP 21 21 21
Unit cell lengths101.340, 104.690, 67.950
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution28.500 - 1.910
R-factor0.23173229823
Rwork0.230
R-free0.26045
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle1.154
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHENIX
Refinement softwarePHENIX (1.12_2829)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.2501.960
High resolution limit [Å]1.9101.910
Rmerge0.0890.915
Number of reflections563283781
<I/σ(I)>17.7
Completeness [%]99.2
Redundancy11
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2980.1M HEPES 7.5, 20% PEG 10000

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