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9RHS

Structure of 3CL protease with a bound inhibitor

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X06SA
Synchrotron siteSLS
BeamlineX06SA
Temperature [K]100
Detector technologyPIXEL
Collection date2022-11-01
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.00
Spacegroup nameP 21 21 21
Unit cell lengths67.910, 100.240, 104.010
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution72.176 - 1.638
Rwork0.207
R-free0.24760
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle1.540
Data reduction softwareautoPROC
Data scaling softwareautoPROC
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0403)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]72.2001.770
High resolution limit [Å]1.6381.638
Rmerge0.124
Rpim0.035
Number of reflections683863419
<I/σ(I)>14.91.6
Completeness [%]95.673
Redundancy13.2
CC(1/2)1.0000.522
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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