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7DR9

Crystal structure of MERS-CoV 3CL protease (C148A) in spacegroup P212121

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL17U1
Synchrotron siteSSRF
BeamlineBL17U1
Temperature [K]100
Detector technologyCCD
Collection date2020-11-17
DetectorADSC QUANTUM 315r
Wavelength(s)0.97919
Spacegroup nameP 21 21 21
Unit cell lengths81.693, 94.051, 97.625
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution47.026 - 2.776
R-factor0.225845843866
Rwork0.223
R-free0.27178
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)7dr8
RMSD bond length0.008
RMSD bond angle1.049
Data reduction softwareAUTOMAR
Data scaling softwareSCALA
Phasing softwarePHENIX
Refinement softwarePHENIX (1.11.1_2575)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]47.0302.930
High resolution limit [Å]2.7762.780
Rpim0.0460.339
Number of reflections190232809
<I/σ(I)>13.4
Completeness [%]96.8
Redundancy13.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2980.1M BICINE pH8.5, 20%PEG10000

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