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9DU2

SARS-CoV-2 Mpro in complex with compound 7

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 17-ID
Synchrotron siteAPS
Beamline17-ID
Temperature [K]100
Detector technologyPIXEL
Collection date2021-04-19
DetectorDECTRIS PILATUS 6M
Wavelength(s)1.0
Spacegroup nameP 1 21 1
Unit cell lengths55.068, 98.956, 59.102
Unit cell angles90.00, 107.50, 90.00
Refinement procedure
Resolution46.390 - 1.860
R-factor0.1631
Rwork0.161
R-free0.20600
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.012
RMSD bond angle1.140
Data reduction softwareautoPROC
Data scaling softwareautoPROC
Phasing softwarePHENIX
Refinement softwarePHENIX (1.21.1_5286)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]46.3901.928
High resolution limit [Å]1.8601.862
Number of reflections500644977
<I/σ(I)>10.7
Completeness [%]99.0
Redundancy3.5
CC(1/2)0.9970.880
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP29620% PEG 3350, 0.1M Bis-Tris Propane pH 6.5, 0.2M Sodium Acetate

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