7MHQ

Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 310 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	310
Detector technology	PIXEL
Collection date	2020-06-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	114.300, 54.290, 44.970
Unit cell angles	90.00, 102.12, 90.00

Refinement procedure

Resolution	43.968 - 1.960
R-factor	0.1736
Rwork	0.171
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
Data reduction software	xia2 (0.7.32-g2f242514-dials-3.0)
Data scaling software	DIALS (3.0.0-gb83e1fce8)
Phasing software	PHASER (1.18.2_3874)
Refinement software	PHENIX ((phenix.ensemble_refinement:1.19.2_4158))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.968	43.979	1.994
High resolution limit [Å]	1.960	5.318	1.960
Rmerge	0.195	0.090	1.804
Rmeas	0.213	0.100	1.957
Rpim	0.084	0.042	0.751
Total number of observations	128140
Number of reflections	19444	1015	959
<I/σ(I)>	5.3964	18.5228	0.3216
Completeness [%]	99.9
Redundancy	6.5902	6.1438	6.7101
CC(1/2)	0.990	0.982	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	22% PEG 4000, 100 mM HEPES pH 7.0, 3--5% DMSO