7VK8

Crystal structure of SARS-CoV-2 Mpro at 2.4 A Resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	294
Detector technology	PIXEL
Collection date	2020-08-16
Detector	SLAC ePix10k 2M
Wavelength(s)	1.29
Spacegroup name	C 1 2 1
Unit cell lengths	115.300, 55.200, 45.700
Unit cell angles	90.00, 101.30, 90.00

Refinement procedure

Resolution	31.920 - 2.400
R-factor	0.2775
Rwork	0.272
R-free	0.32940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cwb
Data reduction software	CrystFEL
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.920	31.920	2.490
High resolution limit [Å]	2.400	8.980	2.400
Number of reflections	11053	219	1126
<I/σ(I)>	1.9
Completeness [%]	99.4	97.7	98.7
Redundancy	1	1	1
CC(1/2)	0.996	0.996	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6	294	0.1M MMT, 25% w/v PEG 1500