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7RMZ

Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-007 HF
Temperature [K]293
Detector technologyPIXEL
Collection date2021-02-24
DetectorDECTRIS EIGER R 4M
Wavelength(s)1.5406
Spacegroup nameI 1 2 1
Unit cell lengths52.284, 82.224, 91.243
Unit cell angles90.00, 95.50, 90.00
Refinement procedure
Resolution26.020 - 2.100
R-factor0.1541
Rwork0.152
R-free0.18930
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)7ltj
RMSD bond length0.004
RMSD bond angle0.633
Data reduction softwareCrysalisPro
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX ((1.17.1_3660: ???))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]100.0002.180
High resolution limit [Å]2.1002.100
Rmerge0.0900.431
Rpim0.0540.339
Number of reflections224472251
<I/σ(I)>11.012.23
Completeness [%]99.8100
Redundancy3.4
CC(1/2)0.9910.764
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP728718-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0

221051

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