7PFL

The SARS-CoV2 major protease (Mpro) apo structure to 1.8 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	114.741, 53.894, 44.731
Unit cell angles	90.00, 101.16, 90.00

Refinement procedure

Resolution	31.760 - 1.800
R-factor	0.1745
Rwork	0.172
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7buy
Data reduction software	XDS (20200417)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.020	34.020	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.097	0.067	0.718
Rmeas	0.115	0.080	0.850
Rpim	0.062	0.044	0.450
Total number of observations	84326	621	4809
Number of reflections	24173	201	1389
<I/σ(I)>	7.2	15.6	1.7
Completeness [%]	97.3	94.8	96.5
Redundancy	3.5	3.1	3.5
CC(1/2)	0.990	0.989	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% w/v PEG 6000 100 mM HEPES pH 7 200 mM ammonium-sulfate