6Y2E

Crystal structure of the free enzyme of the SARS-CoV-2 (2019-nCoV) main protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	114.983, 53.763, 44.774
Unit cell angles	90.00, 101.24, 90.00

Refinement procedure

Resolution	48.530 - 1.750
Rwork	0.171
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bx4
RMSD bond length	0.009
RMSD bond angle	1.566
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.530	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.082	0.967
Rmeas	0.089
Rpim	0.034	0.387
Number of reflections	27173	3926
<I/σ(I)>	15	2.1
Completeness [%]	100.0	100
Redundancy	6.8	7.1
CC(1/2)	0.999	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M MMT (DL-malic acid, MES and Tris base in the molar ratios 1:2:2), pH 7.0, 25% PEG 1,500