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7GLX

Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2e8b2191-11 (Mpro-P2039)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2021-09-13
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.91788
Spacegroup nameP 21 21 21
Unit cell lengths67.823, 99.439, 103.774
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution71.800 - 1.494
R-factor0.2227
Rwork0.222
R-free0.24140
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle0.950
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareBUSTER (2.10.4 (20-OCT-2021))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]71.7981.671
High resolution limit [Å]1.4941.494
Rmerge0.1120.995
Rmeas0.1221.091
Rpim0.0480.439
Total number of observations46790722270
Number of reflections744233721
<I/σ(I)>8.81.6
Completeness [%]65.3
Redundancy6.36
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6.5293.1515% PEG 4K, 5% DMSO, 0.1M MES pH 6.5

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