7MHL

Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 100 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]	100
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	113.706, 53.320, 44.567
Unit cell angles	90.00, 102.96, 90.00

Refinement procedure

Resolution	48.047 - 1.550
R-factor	0.1689
Rwork	0.166
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
Data reduction software	xia2 (0.5.902-gffa11588-dials-1.14)
Data scaling software	DIALS (1.14.13-g10ecfbb15-release)
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]	48.047	48.070	1.574
High resolution limit [Å]	1.548	4.200	1.548
Rmerge	0.158	0.098	0.507
Rmeas	0.188	0.117	0.604
Rpim	0.100	0.064	0.325
Total number of observations	127548
Number of reflections	37901	1973	1827
<I/σ(I)>	3.2643	5.986	1.0276
Completeness [%]	99.7
Redundancy	3.3653	3.3163	3.3952
CC(1/2)	0.977	0.977	0.695

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