7MHM

Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 240 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]	240
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	114.188, 53.486, 44.998
Unit cell angles	90.00, 103.04, 90.00

Refinement procedure

Resolution	48.200 - 1.530
R-factor	0.1596
Rwork	0.158
R-free	0.19670
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]	55.622	55.658	1.557
High resolution limit [Å]	1.530	4.153	1.530
Rmerge	0.180	0.064	1.463
Rmeas	0.196	0.070	1.600
Rpim	0.076	0.027	0.639
Total number of observations	263470
Number of reflections	39975	2072	1985
<I/σ(I)>	7.8732	29.029	0.853
Completeness [%]	100.0
Redundancy	6.5909	6.7003	6.1657
CC(1/2)	0.995	0.997	0.356

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	22% PEG4000, 100 mM HEPES, pH 7.0, 3-5% DMSO