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8J36

Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with PF00835231

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL10U2
Synchrotron siteSSRF
BeamlineBL10U2
Temperature [K]100
Detector technologyPIXEL
Collection date2022-09-03
DetectorDECTRIS EIGER2 X 16M
Wavelength(s)0.07918
Spacegroup nameP 1 21 1
Unit cell lengths55.514, 99.246, 59.686
Unit cell angles90.00, 108.38, 90.00
Refinement procedure
Resolution46.010 - 2.210
R-factor0.206838900954
Rwork0.204
R-free0.25417
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle0.973
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHENIX
Refinement softwarePHENIX (1.12_2829)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]56.6401.740
High resolution limit [Å]1.6501.650
Rmerge0.0440.631
Number of reflections6520110511
<I/σ(I)>20.6
Completeness [%]89.0
Redundancy6.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP29320~24%PEG3350,0.12~0.21M sodium sulfate

221051

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