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5RFL

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-03-05
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9126
Spacegroup nameC 1 2 1
Unit cell lengths112.043, 52.569, 44.672
Unit cell angles90.00, 103.02, 90.00
Refinement procedure
Resolution54.580 - 1.640
R-factor0.1863
Rwork0.184
R-free0.22470
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)6lu7
RMSD bond length0.012
RMSD bond angle1.474
Data reduction softwareXDS
Data scaling softwareAimless (0.7.4)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]54.63054.6301.670
High resolution limit [Å]1.6408.8401.640
Rmerge0.1340.0471.439
Rmeas0.1580.0551.778
Rpim0.0830.0281.026
Total number of observations1049738174310
Number of reflections30955
<I/σ(I)>4.817.80.6
Completeness [%]99.499.798.2
Redundancy3.43.82.8
CC(1/2)0.9940.9960.272
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6.5293.1515% PEG 4K, 5% DMSO, 0.1M MES

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