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9RIY

SARS-CoV-2 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 date2023-06-02
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.00
Spacegroup nameP 21 21 21
Unit cell lengths67.760, 99.540, 103.520
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution71.751 - 1.788
Rwork0.214
R-free0.25770
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle1.536
Data reduction softwareautoPROC
Data scaling softwareautoPROC
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0405)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]71.7511.940
High resolution limit [Å]1.7881.788
Rmerge0.2241.867
Rpim0.0720.532
Number of reflections496422483
<I/σ(I)>7.41.5
Completeness [%]92.7
Redundancy10.5
CC(1/2)1.0000.542
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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