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9RJF

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 date2022-09-04
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.0
Spacegroup nameP 21 21 21
Unit cell lengths67.910, 100.790, 104.490
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution72.542 - 1.893
Rwork0.234
R-free0.27130
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle1.508
Data reduction softwareautoPROC
Data scaling softwareautoPROC
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0403)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]72.5422.108
High resolution limit [Å]1.8931.893
Rmerge0.1141.279
Rpim0.0330.461
Number of reflections371301857
<I/σ(I)>15.11.6
Completeness [%]91.4
Redundancy12.6
CC(1/2)1.0000.564
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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