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9DDF

SARS-CoV-2 main protease with inhibitor

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 5.0.2
Synchrotron siteALS
Beamline5.0.2
Temperature [K]100
Detector technologyPIXEL
Collection date2020-12-08
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.99984
Spacegroup nameC 1 2 1
Unit cell lengths97.111, 81.942, 54.831
Unit cell angles90.00, 117.11, 90.00
Refinement procedure
Resolution48.807 - 1.549
Rwork0.225
R-free0.25100
Structure solution methodMOLECULAR REPLACEMENT
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePRIME-X
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.8071.576
High resolution limit [Å]1.5491.549
Rmerge0.0381.036
Rmeas0.0431.194
Rpim0.0210.584
Number of reflections545592691
<I/σ(I)>15.3731.396
Completeness [%]98.497.71
Redundancy4.183.97
CC(1/2)0.9990.726
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2930.1 M bis-tris pH 6.5, 32% (w/v) polyethylene glycol 2000 monomethyl ether

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