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7D1M

CRYSTAL STRUCTURE OF THE SARS-CoV-2 MAIN PROTEASE COMPLEXED WITH GC376

Replaces:  7BRR
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL17U1
Synchrotron siteSSRF
BeamlineBL17U1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-02-11
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.979
Spacegroup nameP 1 21 1
Unit cell lengths55.450, 99.020, 59.583
Unit cell angles90.00, 108.54, 90.00
Refinement procedure
Resolution49.560 - 1.350
R-factor0.1187
Rwork0.117
R-free0.15700
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3f9f
RMSD bond length0.009
RMSD bond angle1.561
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0258)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0001.370
High resolution limit [Å]1.3503.6601.350
Rmerge0.0470.0191.089
Rmeas0.0510.0201.231
Rpim0.0200.0080.553
Total number of observations843693
Number of reflections13180268005755
<I/σ(I)>11.4
Completeness [%]98.799.986.8
Redundancy6.46.74.1
CC(1/2)0.9990.517
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.829110mM Tris, 1mM EDTA, 1mM DTT

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PDB entries from 2024-05-08

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