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7KRX

The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder441 inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 19-ID
Synchrotron siteAPS
Beamline19-ID
Temperature [K]100
Detector technologyPIXEL
Collection date2020-06-29
DetectorDECTRIS PILATUS3 X 6M
Wavelength(s)0.9792
Spacegroup nameI 41 2 2
Unit cell lengths114.333, 114.333, 219.573
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution49.850 - 2.720
R-factor0.2119
Rwork0.210
R-free0.24900
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6wrh
RMSD bond length0.010
RMSD bond angle1.881
Data reduction softwareHKL-3000
Data scaling softwareHKL-3000
Phasing softwareHKL-3000
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]49.85049.8502.770
High resolution limit [Å]2.7207.3802.720
Rmerge0.1730.0991.844
Rmeas0.1810.1041.945
Rpim0.0520.0310.600
Number of reflections200381115960
<I/σ(I)>6.30.91
Completeness [%]100.099.799.6
Redundancy12.411.710
CC(1/2)1.0000.9930.543
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP62770.1 M MES buffer pH 6.0, 0.2 M zinc acetate, 10% PEG 8000, 4 mM PLP_Snyder441

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