7CWC

Ambient-Temperature Serial Femtosecond X-ray Crystal structure of SARS-CoV-2 Main Protease at 2.1 A Resolution (P212121)

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	CS-PAD CXI-1
Wavelength(s)	1.25
Spacegroup name	P 21 21 21
Unit cell lengths	69.200, 104.300, 105.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.977 - 2.100
R-factor	0.232
Rwork	0.231
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (phenix-dev-3318)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	2.200
High resolution limit [Å]	2.100	2.100
Number of reflections	45380	4468
<I/σ(I)>	11.2
Completeness [%]	100.0
Redundancy	3105
CC(1/2)	0.997	0.629

Crystallization Conditions

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