7MHO

Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 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]	298
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	114.968, 54.622, 45.194
Unit cell angles	90.00, 101.67, 90.00

Refinement procedure

Resolution	49.140 - 1.880
R-factor	0.1529
Rwork	0.150
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
Data reduction software	xia2 (0.6.464-g67f27e7a-dials-2.2)
Data scaling software	DIALS (2.2.4-g04de204b4-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]	56.295	56.320	1.912
High resolution limit [Å]	1.880	5.102	1.880
Rmerge	0.182	0.093	2.353
Rmeas	0.197	0.101	2.548
Rpim	0.075	0.039	0.967
Total number of observations	152368
Number of reflections	22459	1174	1092
<I/σ(I)>	5.0456	18.9633	0.4035
Completeness [%]	100.0
Redundancy	6.7843	6.9693	6.859
CC(1/2)	0.990	0.987	0.285

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