7MHP

Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 K at high humidity

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	114.880, 54.736, 45.240
Unit cell angles	90.00, 101.42, 90.00

Refinement procedure

Resolution	56.300 - 2.001
R-factor	0.1627
Rwork	0.159
R-free	0.22130
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]	56.303	56.325	2.035
High resolution limit [Å]	2.001	5.429	2.001
Rmerge	0.178	0.072	1.708
Rmeas	0.193	0.078	1.853
Rpim	0.074	0.030	0.711
Total number of observations	125878
Number of reflections	18588	982	941
<I/σ(I)>	6.2709	25.9184	0.5533
Completeness [%]	99.0
Redundancy	6.772	6.9043	6.6706
CC(1/2)	0.989	0.980	0.376

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