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9RJ7

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 date2023-06-04
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.0
Spacegroup nameP 21 21 21
Unit cell lengths67.870, 100.430, 104.530
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution72.421 - 1.897
Rwork0.205
R-free0.25240
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle1.544
Data reduction softwareautoPROC
Data scaling softwareautoPROC
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0405)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]72.4212.123
High resolution limit [Å]1.8971.897
Rmerge0.1251.151
Rpim0.0360.448
Number of reflections373271867
<I/σ(I)>13.91.8
Completeness [%]93.3
Redundancy12.5
CC(1/2)1.0000.619
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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