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9CYC

SARS-CoV-2 PLpro in complex with inhibitor WEHI-P2

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 date2022-03-30
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.9537
Spacegroup nameP 2 21 21
Unit cell lengths66.576, 71.301, 177.507
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution46.930 - 2.010
R-factor0.2079
Rwork0.206
R-free0.23730
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.003
RMSD bond angle0.624
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.21rc1_5072)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.6602.060
High resolution limit [Å]2.0102.010
Rmerge0.0751.237
Rmeas0.0841.395
Rpim0.0380.635
Total number of observations26135318601
Number of reflections572454012
<I/σ(I)>9.41.1
Completeness [%]99.6
Redundancy4.64.6
CC(1/2)0.9930.680
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.42810.2 M Sodium Acetate 10% PEG 8000 (w/v) 0.1 M trisodium citrate-citric acid pH 5.4

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