7VK6

Crystal Structure of SARS-CoV-2 Mpro at 2.25 A resolution-13

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	104.300, 105.500, 69.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.820 - 2.250
R-factor	0.2336
Rwork	0.233
R-free	0.26570
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 (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.930	16.810	2.270
High resolution limit [Å]	2.200	2.250	2.200
Number of reflections	39491	654	3377
<I/σ(I)>	8.6
Completeness [%]	100.0	99.1	100
Redundancy	1	1	1
CC(1/2)	0.993	0.993	0.993

Crystallization Conditions

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