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9GIJ

Crystal structure of SARS-CoV-2 Mpro with compound 5

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 date2022-12-14
DetectorDECTRIS EIGER2 X 16M
Wavelength(s)0.9995
Spacegroup nameC 1 2 1
Unit cell lengths98.150, 81.226, 51.732
Unit cell angles90.00, 114.78, 90.00
Refinement procedure
Resolution47.010 - 1.476
R-factor0.1386
Rwork0.135
R-free0.17690
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.006
RMSD bond angle1.388
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]47.0101.500
High resolution limit [Å]1.4701.470
Rmerge0.056
Number of reflections26189313119
<I/σ(I)>10.1
Completeness [%]96.1
Redundancy4.5
CC(1/2)0.824
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION293PCB: 0.100000 M pH:6.00 ; PEG 1500: 25.000000 %w/v

239803

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