7DJR

Crystal structure of SARS-CoV-2 main protease (no ligand)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-10-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	113.225, 53.017, 44.692
Unit cell angles	90.00, 103.06, 90.00

Refinement procedure

Resolution	27.570 - 1.450
R-factor	0.1681
Rwork	0.166
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5re9
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.570	27.570	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.077	0.047	1.035
Rmeas	0.082	0.052	1.108
Rpim	0.030	0.020	0.394
Total number of observations		2003	16721
Number of reflections	85995	289	2124
<I/σ(I)>	15.3	39.7	2.2
Completeness [%]	96.1	95.7	93.8
Redundancy	7.7	6.9	7.9
CC(1/2)	0.999	0.996	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.5	289	100mM MES, 5% DMSO, 15% PEG 4000