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9GLV

Crystal structure of SARS-CoV-2 Mpro with AB-343.

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyPIXEL
Collection date2022-11-30
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.9998
Spacegroup nameP 21 21 21
Unit cell lengths67.747, 100.443, 103.376
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution72.040 - 1.930
R-factor0.20035
Rwork0.198
R-free0.23844
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle1.491
Data reduction softwareautoPROC (1.1.7)
Data scaling softwareautoPROC ((Version 1.1.7))
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]72.0401.970
High resolution limit [Å]1.9301.930
Number of reflections528602598
<I/σ(I)>7.1
Completeness [%]98.998.8
Redundancy7.1
CC(1/2)0.9900.480
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION6.52932M Calcium Acetate, 100mM Sodium Cacodylate pH 6.50 and 40% PEG 600.

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