7VK3

Crystal Structure of SARS-CoV-2 Mpro at 2.10 A resolution-2

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)	1.25
Spacegroup name	P 21 21 21
Unit cell lengths	69.300, 104.400, 105.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.800 - 2.100
R-factor	0.2396
Rwork	0.238
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cwc
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	Outer shell
Low resolution limit [Å]	46.800	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	45521	3676
<I/σ(I)>	5.6
Completeness [%]	100.0	99.9
Redundancy	1	1
CC(1/2)	0.982	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	294	0.2M Sodium acetate trihydrate, 0.1M Tris, 30% w/v PEG 4000