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9CYB

SARS-CoV-2 PLpro in complex with inhibitor WEHI-P1

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron siteAustralian Synchrotron
BeamlineMX2
Temperature [K]100
Detector technologyPIXEL
Collection date2020-11-18
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.9537
Spacegroup nameP 2 21 21
Unit cell lengths66.455, 71.073, 176.118
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution37.430 - 1.980
R-factor0.1827
Rwork0.181
R-free0.20760
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle0.823
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.21rc1_5072)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.5402.030
High resolution limit [Å]1.9801.980
Rmerge0.1231.510
Rmeas0.1281.568
Rpim0.0350.421
Total number of observations80299654611
Number of reflections590114024
<I/σ(I)>13.41.9
Completeness [%]99.9
Redundancy13.613.6
CC(1/2)0.9990.835
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.722810.2 M Sodium Succinate 10% PEG 8000 (w/v) 0.1 M trisodium citrate-citric acid pH 5.72

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