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5RFD

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z126932614

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-03-06
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9126
Spacegroup nameC 1 2 1
Unit cell lengths111.952, 52.630, 44.657
Unit cell angles90.00, 102.98, 90.00
Refinement procedure
Resolution54.550 - 1.410
R-factor0.1793
Rwork0.178
R-free0.21100
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)6lu7
RMSD bond length0.011
RMSD bond angle1.626
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]54.59054.5901.430
High resolution limit [Å]1.4107.7201.410
Rmerge0.0790.0601.154
Rmeas0.0940.0701.509
Rpim0.0500.0370.957
Total number of observations14682611364214
Number of reflections45926
<I/σ(I)>6.620.40.6
Completeness [%]94.299.578.9
Redundancy3.23.62.2
CC(1/2)0.9960.9940.309
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6.5293.1515% PEG 4K, 5% DMSO, 0.1M MES

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