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9RJR

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 date2022-06-29
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.0
Spacegroup nameP 21 21 21
Unit cell lengths68.120, 100.110, 104.310
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution72.228 - 1.705
Rwork0.197
R-free0.22930
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle1.529
Data reduction softwareautoPROC
Data scaling softwareautoPROC
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0405)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]72.2281.866
High resolution limit [Å]1.7051.705
Rmerge0.1331.987
Rpim0.0380.570
Number of reflections606073029
<I/σ(I)>13.61.8
Completeness [%]93.851.1
Redundancy13.2
CC(1/2)1.0000.458
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)

246031

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