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8ZAI

Crystal structure of SADS-CoV main protease in complex with N5084

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL02U1
Synchrotron siteSSRF
BeamlineBL02U1
Temperature [K]100
Detector technologyPIXEL
Collection date2023-06-24
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.97918
Spacegroup nameP 21 21 21
Unit cell lengths52.600, 72.250, 177.920
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution50.440 - 3.500
R-factor0.217
Rwork0.215
R-free0.25910
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)SwissModel
RMSD bond length0.003
RMSD bond angle0.727
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwarePHENIX ((1.18.2_3874: ???))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]59.3103.830
High resolution limit [Å]3.5003.500
Rmerge0.1871.027
Rmeas0.1961.078
Rpim0.0580.321
Number of reflections90082082
<I/σ(I)>11.93.5
Completeness [%]99.198.8
Redundancy11.911.9
CC(1/2)0.9950.904
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP8.82910.1 M Na HEPES pH8.8, 0.4 M KH2PO4, 0.4 M NaH2PO4

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