7MHN

Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 277 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]	277
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	115.023, 54.358, 44.970
Unit cell angles	90.00, 101.50, 90.00

Refinement procedure

Resolution	48.960 - 2.191
R-factor	0.1569
Rwork	0.153
R-free	0.21530
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]	48.962	48.974	2.229
High resolution limit [Å]	2.191	5.944	2.191
Rmerge	0.292	0.099	1.805
Rmeas	0.316	0.107	1.954
Rpim	0.119	0.040	0.742
Total number of observations	97820
Number of reflections	14120	745	682
<I/σ(I)>	4.4679	12.292	1.1047
Completeness [%]	99.9
Redundancy	6.9278	6.8456	6.8651
CC(1/2)	0.985	0.996	0.799

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