7E5X

THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE apo form at 2.2 angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978910
Spacegroup name	P 1
Unit cell lengths	63.482, 73.776, 73.790
Unit cell angles	66.40, 90.01, 90.01

Refinement procedure

Resolution	46.330 - 2.190
R-factor	0.2363
Rwork	0.235
R-free	0.26610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.012
RMSD bond angle	1.702
Data reduction software	HKL-2000
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.330	46.330	2.250
High resolution limit [Å]	2.190	9.810	2.190
Rmerge	0.037	0.017	1.094
Rmeas	0.043	0.020	1.281
Total number of observations	216440
Number of reflections	61149	697	4382
<I/σ(I)>	16.94	59.63	1.18
Completeness [%]	97.1	97.5	94.6
Redundancy	3.54	3.475	3.634
CC(1/2)	0.999	0.999	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K