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9RI0

SARS-CoV-2 3CL protease with a bound inhibitor

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 date2023-06-01
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.00
Spacegroup nameP 21 21 21
Unit cell lengths67.860, 101.850, 104.250
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution72.853 - 1.390
Rwork0.176
R-free0.19800
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.011
RMSD bond angle1.715
Data reduction softwareautoPROC
Data scaling softwareautoPROC
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0405)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]72.8531.497
High resolution limit [Å]1.3901.390
Rmerge0.080
Rpim0.696
Number of reflections7670395809
<I/σ(I)>12.71.7
Completeness [%]96.3
Redundancy6.6
CC(1/2)1.0000.599
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP29330mM sodium nitrate, 30mM disodium hydrogen phosphate, 30mM ammonium sulfate, 100mM MES-imidazole pH 6.5, 20%(w/v) PEG 550 MME, 10%(w/v) PEG 20K (Morpheus condition C1)

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